Effects of the choice of the exchange-correlation functional on high-temperature superconductivity predictions in covalent-cage M(BN)5 family

Cheng-Wei Ju; Guo-Hua Zhong; Hai-Qing Lin; Ruiqin Zhang; Zhongyu Wan

REVIEW

Effects of the choice of the exchange-correlation functional on high-temperature superconductivity predictions in covalent-cage M(BN)5 family

Zhongyu Wan, Guo-Hua Zhong, Cheng-wei Ju, Ruiqin Zhang, Hai-Qing Lin

Superconductivity · Submitted 13 Oct 2026 · 75 references

Pith's verdict: Systematic DFT comparison showing PBEsol recovers stability and high Tc for K/Rb(BN)5, but quantitative Tc numbers are weakened by a single μ* value and a one-compound benchmark.

T0 · AI review

How this review was made: An AI referee (deepseek/deepseek-v4-flash) read the paper on October 14, 2026 and answered a fixed list of questions about it. T0 is the starting level every paper gets. The levels describe how deeply Pith has checked the paper, never the authors.

T0 AI review An AI read the paper and answered a fixed list of questions.
T1 Audit Automatic checks that the references and files the paper relies on exist and match.
T2 Compute The paper's code or calculations re-run with the same results.
T3 Formal statement The claims written out in a formal math language a computer can read.
T4 Proof Those claims proved, and the proof checked by computer.

How Pith checks papers →

· 2 major objections · 6 minor · Ask about this paper · The compiled record · Read the full review →

Challenge this review Comment (0) Read on arXiv ↗

Cite ▾

arXiv ID2610.18171 (version 1)

Pith IDBF7H2CGZ, Pith's permanent record of this paper and its review

CitationCheng-Wei Ju, Guo-Hua Zhong, Hai-Qing Lin, Ruiqin Zhang, Zhongyu Wan. "Effects of the choice of the exchange-correlation functional on high-temperature superconductivity predictions in covalent-cage M(BN)5 family." arXiv:2610.18171 (2026). https://pith.science/paper/BF7H2CGZ

Cite this reviewBibTeX for Pith's review of this paper

Claim paper

Why Pith says this

Highlight any text to comment on it.

Editor's note

read the letter

This paper does a real service by showing that the choice of exchange-correlation functional can flip a predicted material from dynamically unstable (PBE) to stable and high-Tc (PBEsol) in the M(BN)5 family. The core result—that K(BN)5 and Rb(BN)5 are dynamically stable under PBEsol and reach Tc above 100 K—is new and potentially important for experimental synthesis targeting ambient-pressure superconducting clathrates. The systematic comparison across LDA, PBE, and PBEsol is clean, the Badger-rule rationalization is a nice touch, and the pressure-dependent convergence of phonon properties between functionals is well documented. The benchmark against CaB3C3, though a single data point, is credible and PTB because the PBEsol volume and Tc are closer to experiment.

That said, the quantitative Tc values (113 K, 138 K) are presented without any sensitivity analysis on the Coulomb pseudopotential μ*. Using μ* = 0.1 is standard in hydride work, but the paper does not test how Tc shifts with μ* for these covalent-cage systems. Given that Tc for strongly coupled superconductors is sensitive to μ*, the headline numbers are not robust without an uncertainty estimate. It is a concrete gap in the validation. The reliance on a single experimental benchmark (CaB3C3) to justify PBEsol for a chemically diverse set is another soft spot, though the authors partly mitigate this by cross-checking with HSE06 band structures and r2SCAN+rVV10 equation of state.

The paper is clearly argued and the central claim that PBEsol stabilizes these materials is convincing. The Tc values should be treated as promising lower bounds (or upper bounds, depending on μ*) rather than precise predictions. The authors are honest about the functional-sensitivity issue and do not oversell.

Who should read it: computational materials scientists working on superconductor screening, especially in covalent-cage or clathrate systems. It deserves a serious referee: the main claims are important and the work is reproducible in principle. I would ask the authors to provide a μ* sweep (0.08–0.15) and discuss how much the Tc drops. With that addition, the paper would be solid.

Referee report

Significance

If the central result holds—that PBEsol recovers dynamical stability and predicts high Tc (above 100 K) for K(BN)5 and Rb(BN)5 at ambient pressure—this would represent a significant discovery in ambient-pressure conventional superconductivity. The paper highlights a methodological blind spot in high-throughput screening: that widely used functionals (PBE) can both overestimate and destabilize strongly coupled covalent frameworks. The demonstration that functional choice alone can shift a system across the stability boundary and expose or hide high-Tc candidates is a timely contribution to computational materials design. The benchmark against the experimental compound CaB3C3 supports PBEsol's improved accuracy for covalent-cage structures, though this is a single data point.

Major objections (2)

[§2, Fig. 2(c) and §3 (Conclusions)] The headline Tc values of 113 K (Rb(BN)5, ambient) and 138 K (Rb(BN)5, 2 GPa) are computed with a fixed Coulomb pseudopotential μ* = 0.1, with no sensitivity analysis. As acknowledged in Ref. [69] (Allen & Dynes 1975), Tc in strongly coupled superconductors (λ > 1.5) depends significantly on μ*. The authors note that the McMillan–Allen–Dynes formula is unreliable for λ > 1.5, but the same caution applies to the choice of μ* in the full Eliashberg solution. A variation of μ* from 0.1 to, say, 0.12 could lower Tc appreciably, potentially below the liquid-nitrogen threshold that frames the significance. The authors should provide a sensitivity scan over μ* (e.g., 0.08–0.14) for Rb(BN)5 and K(BN)5, or else justify the choice with reference to these specific covalent-cage systems. Without this, the quantitative targets in the abstract and conclusions are not robustly supported.
[§2, Eq. (8) and surrounding text] The derivation of Δω/ω from Badger's rule uses empirical parameters (d, C, n=5) taken from the literature for B–N bonds. The resulting Δω values (17.71 cm⁻¹ for PBEsol, 35.41 cm⁻¹ for LDA) are compared to computed Δωlog (38.24 K and 61.48 K, respectively) and described as 'consistent.' However, the units are mixed (cm⁻¹ vs. K) and the conversion is not explicitly stated or justified. The agreement is qualitative at best. Since the Badger-rule argument is used to support the computational validity, the authors should either provide a proper unit conversion and error estimate, or clearly label this as a qualitative consistency check rather than a quantitative validation.

Minor objections (6)

[Abstract and §1, Introduction] The abbreviation 'Ef' is used for Fermi level; standard notation is 'E_F' or 'E_f'. Please adjust for consistency.
[§2, Fig. 1 caption] Figure 1(b) is described as a 'linear fit of PBE versus PBEsol and LDA volumes,' but the fit statistics (slope, intercept, R²) are not given in the caption or figure. Including these would improve transparency.
[§2, Fig. 4(b)] The panel shows data for multiple functionals (PBE, PBEsol, LDA, r2SCAN+rVV10) but the legend is not visible in the text description. Ensure the legend is present in the manuscript figure.
[References] Ref. [42] (Geng et al., 2025) appears to be the prior PBE screening that missed K(BN)5 and Rb(BN)5. Please verify the year and volume number are correctly cited.
[§2, page 6] The sentence 'Covalent bonds respond more sensitively to pressure than metallic or ionic bonds' is used to justify neglecting non-covalent interactions. A brief reference to the literature supporting this claim would strengthen the statement.
[§2, page 11] The sentence 'the σ* antibonding state within the N-centered [NB4] covalent unit is the primary driving force for the metallize Ef' contains a grammatical error ('the metallize'). Rephrase to 'the metallization of E_F'.

How Pith checks papers → · Full audit of this paper →

The paper

The paper claims

PBEsol predicts 113 K superconductivity in Rb(BN)5, previously hidden by PBE functional's imaginary phonon modes.

The reading

The paper demonstrates that the choice of exchange-correlation functional critically determines whether a predicted superconductor is dynamically stable or not. Focusing on the covalent-cage M(BN)5 family, the authors show that the widespread PBE functional systematically overestimates lattice volumes, induces phonon softening, and produces imaginary frequencies that mask potential high-Tc materials. In contrast, the PBEsol functional, which better treats short-range interactions, eliminates those instabilities and uncovers two ambient-pressure high-temperature superconductors: Rb(BN)5 with a critical temperature of 113 K (rising to 138 K at 2 GPa) and K(BN)5 with 102 K. This work highlights that functional-induced uncertainties can shift predictions across the boundary of dynamical stability, directly affecting the search space for computational superconductor discovery.

What carries the argument

The central mechanism is the dual-scale response to the exchange-correlation functional: at the lattice scale, PBEsol's shorter equilibrium bond lengths (derived from Badger's rule linking bond length and force constant) harden phonon modes; at the electronic scale, PBEsol broadens bands near the Fermi level, reduces Van Hove singularity intensity, and delocalizes σ* antibonding states from the [NB4] covalent units. These combined effects suppress the Peierls driving force and eliminate imaginary frequencies while preserving strong electron-phonon coupling (λ > 2.5) that yields high Tc. The paper quantifes the scaling using Badger's rule, showing that a 2% volume reduction produces a ~1.68% phonon frequency increase, consistent with the computed Δωlog between functionals.

Extended reading notes

Core claim

The paper establishes that the metallic covalent bonds in M(BN)5 clathrate superconductors exhibit anomalously high sensitivity to the choice of exchange-correlation functional, distinguishing them from conventional metallic-bond-mediated superconductors. The PBE functional, through its over-response to density gradients, expands lattices by about 2% relative to PBEsol, leading to underestimated interatomic force constants, phonon softening, overestimated electron-phonon coupling, and, crucially, Peierls instability manifested as imaginary phonon modes. In contrast, PBEsol—with its smaller exchange enhancement factor μ and correlation parameter β—produces tighter lattices, harder phonons, and wider electronic bands near the Fermi level, suppressing Peierls distortion while retaining strong coupling. Using PBEsol, the authors predict that Rb(BN)5 and K(BN)5 are dynamically stable and have superconducting critical temperatures of 113 K (and 138 K at 2 GPa) and 102 K, respectively, both of which were missed by previous PBE-based screenings because PBE produced imaginary frequencies.

Load-bearing premise

The accuracy of PBEsol for the entire M(BN)5 family is primarily validated by a single benchmark against the experimental compound CaB3C3 (Tc 4.6 K, volume deviation <0.2 Å³/cell). That benchmark may not guarantee equally high accuracy for all 18 elements studied (including heavier ones like Tl, Pb, Bi), especially those with more complex electronic structures or stronger relativistic effects.

Editorial extensions

If this is right

Previous high-throughput screenings of M(BN)5 and related clathrate superconductors based on the PBE functional may have missed dynamically stable, high-Tc candidate materials; re-evaluation with PBEsol is recommended.
Rs(BN)5 and K(BN)5 become prime targets for experimental synthesis; verification of their superconductivity at predicted temperatures would confirm the pivotal role of functional choice.
Precision in lattice constants emerges as a controlling parameter for predicting stability and Tc in strongly coupled covalent superconductors; computational workflows should prioritize functionals with accurate lattice volumes (e.g., PBEsol) rather than defaulting to PBE.
The pressure-induced convergence of phonon properties between functionals at high pressures suggests that uncertainty in Tc estimates may be smaller in hydrides under extreme pressure but remains large for ambient-pressure covalent systems.
The dual mechanism—phonon hardening and band widening—provides a physics-informed criterion for selecting exchange-correlation functionals in superconductor discovery: the functional must correctly balance lattice stiffness and metallicity near the Fermi level.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

The same sensitivity may extend to other families of covalent-cage superconductors (e.g., MC6, M(BC)3, MB6); re-running the high-throughput screens from those studies with PBEsol could recover additional high-Tc candidates currently ruled out by PBE instabilities.
Experimental measurement of the lattice parameters of Rb(BN)5 (preferably by X-ray diffraction) could provide a direct test: if the volume matches PBEsol predictions more closely than PBE, the functional argument gains strong support.
The paper's benchmark against CaB3C3 is based on a single compound; testing PBEsol against a broader set of synthesized covalent-cage superconductors (e.g., SrB3C3) would strengthen the generality of the claim.
If the physical mechanism (phonon hardening + band widening) is universal, then any functional that reproduces the correct lattice volume for a given covalent framework should yield similar stability and Tc estimates, reducing the apparent 'functional choice' uncertainty to a structural-precision issue.

Original abstract

The recent experimental synthesis of covalent cage superconductors has ignited hopes for ambient-pressure high-temperature superconductivity, while the computational strategy for discovering new materials poses challenges for accurately estimating superconducting properties. Here, we quantified the response of electron-phonon coupling (EPC) properties in M(BN)5 superconductors to different exchange-correlation (XC) effects using high-throughput first-principles calculations. We found that the metallic covalent bonds responsible for superconductivity exhibit anomalously high sensitivity to functional selection uncertainty, distinguishing them from conventional superconductors mediated by metallic bonding. The widely used PBE functional systematically overestimates lattice volumes, inducing phonon softening, enhanced EPC, and consequent Peierls instability. In contrast, PBEsol, which is more accurate through enhanced treatment of short-range interactions, eliminates imaginary frequencies in Rb(BN)5 that appear at the PBE level, yielding an outstanding superconducting critical temperature (Tc) of 113 K at ambient pressure and 138 K at 2 GPa. Enhanced electron localization and short-range correlation in covalent bonds manifest through dual mechanisms: phonon hardening at the lattice scale and band widening at the electronic scale, which collectively suppress Peierls distortion and delocalize antibonding states. Pressure-dependent analysis reveals that compression attenuates phonon discrepancies between XC functionals, whereas electronic properties remain notably sensitive to XC-induced perturbations of fine electronic bands near the Fermi level.

The compiled record

The paper's own sentences, arranged, kept beside the review and separate from it. Each label is drawn from a closed vocabulary; the number beside it is the probability the classifier gave that label. Numbers in the tables are the authors', checked by code. No sentence in this record was written by a model.

Compiled by classifier-1.13.0 via TypeSafe API, question bank abstract-p1-20260923, 2026-10-14: 1 request, 5,979 input tokens.

What the abstract itself states, as probabilities: claims first 0.05 · states limitation 0.39 · human participants 0.02 · controlled comparison 0.47 · randomized assignment 0.01 · states quantitative result 0.98 · compares with prior results 0.90 · mentions code or data availability 0.02.

The abstract, sentence by sentence

arXiv listing abstract v1. Results and the main claim are underlined; show every role.

The recent experimental synthesis of covalent cage superconductors has ignited hopes for ambient-pressure high-temperature superconductivity, while the computational strategy for discovering new materials poses challenges for accurately estimating superconducting properties. Here, we quantified the response of electron-phonon coupling (EPC) properties in M(BN)5 superconductors to different exchange-correlation (XC) effects using high-throughput first-principles calculations. We found that the metallic covalent bonds responsible for superconductivity exhibit anomalously high sensitivity to functional selection uncertainty, distinguishing them from conventional superconductors mediated by metallic bonding. The widely used PBE functional systematically overestimates lattice volumes, inducing phonon softening, enhanced EPC, and consequent Peierls instability. In contrast, PBEsol, which is more accurate through enhanced treatment of short-range interactions, eliminates imaginary frequencies in Rb(BN)5 that appear at the PBE level, yielding an outstanding superconducting critical temperature (Tc) of 113 K at ambient pressure and 138 K at 2 GPa. Enhanced electron localization and short-range correlation in covalent bonds manifest through dual mechanisms: phonon hardening at the lattice scale and band widening at the electronic scale, which collectively suppress Peierls distortion and delocalize antibonding states. Pressure-dependent analysis reveals that compression attenuates phonon discrepancies between XC functionals, whereas electronic properties remain notably sensitive to XC-induced perturbations of fine electronic bands near the Fermi level.

background contribution method result interpretation main claim

What the classifier reports for each sentence. The number is the probability it gave the label.
#	sentence	role	the authors' own work	states the main conclusion	strength
s0	The recent experimental synthesis of covalent cage superconductors has ignited hopes for ambient-pressure high-temperature superconductivity, while the computational strategy for discovering new materials poses challenges for accurately estimating superconducting properties.	background 1.00	0.04	0.03	asserted 0.93
s1	Here, we quantified the response of electron-phonon coupling (EPC) properties in M(BN)5 superconductors to different exchange-correlation (XC) effects using high-throughput first-principles calculations.	contribution 0.75	0.97	0.06	asserted 1.00
s2	We found that the metallic covalent bonds responsible for superconductivity exhibit anomalously high sensitivity to functional selection uncertainty, distinguishing them from conventional superconductors mediated by metallic bonding.	result 0.90	0.94	0.44	asserted 1.00
s3	The widely used PBE functional systematically overestimates lattice volumes, inducing phonon softening, enhanced EPC, and consequent Peierls instability.	result 0.98	0.78	0.14	asserted 1.00
s4	In contrast, PBEsol, which is more accurate through enhanced treatment of short-range interactions, eliminates imaginary frequencies in Rb(BN)5 that appear at the PBE level, yielding an outstanding superconducting critical temperature (Tc) of 113 K at ambient pressure and 138 K at 2 GPa.	result 1.00	0.93	0.42	asserted 1.00
s5	Enhanced electron localization and short-range correlation in covalent bonds manifest through dual mechanisms: phonon hardening at the lattice scale and band widening at the electronic scale, which collectively suppress Peierls distortion and delocalize antibonding states.	interpretation 0.98	0.82	0.25	asserted 1.00
s6	Pressure-dependent analysis reveals that compression attenuates phonon discrepancies between XC functionals, whereas electronic properties remain notably sensitive to XC-induced perturbations of fine electronic bands near the Fermi level.	result 0.97	0.90	0.13	asserted 1.00

What kind of paper the classifier reports this is: simulation study 1.00 · evidence from simulation or computation 1.00.

What was examined, and what was not

sources read

arXiv listing abstract v1

not examined

full text
figures and tables
references and citing sentences
relations to other papers

levels run

P abstract

not run

S sections
T body sentences
C citations
R cross-paper relations

Every quoted sentence on this record is the authors'. Every label is from Pith's closed vocabulary, with the probability shown beside it. Every number in the measurements table is the authors', checked by code. Record as JSON

Figures

**Figure 1.** (a) Crystal structure of 𝑭𝑭𝟒𝟒�𝟑𝟑𝟑𝟑 symmetric M(BN)5. (b) Linear fit of PBE versus PBEsol and LDA volumes for M(BN)5. Error bars for (c) λ, (d) ωlog, and (e) Tc deviations from PBE values across different XC functionals. The functional hierarchy LDA → GGA → Meta-GGA → hybrid functionals reflects increasing accuracy,[34] yet strong nonlinear mathematical forms incompatible with linear-response EPC calculations render Meta-GGAs and hybrids impractical.[35,36] Although combining frozen-phonon PBE0 force constants with perturbation-theory PBE-based EPC matrix elements has been attempted…

**Figure 2.** Phonon dispersion curves, phonon density of states, and Eliashberg spectral functions

**Figure 5.** The electronic band structure and phonon spectrum of Rb(BN)

Showing 3 of the paper's 5 figures. See all figures in the PDF ↗ Figures reproduced from arXiv:2610.18171 by the authors.

References

Works cited (75)

[69]

P . B. Allen and R. Dynes, Transition temperature of strong- coupled superconductors reanalyzed, Physical Review B 12, 905 (1975)

View on Pith 1975
[1]

H. K. Onnes, The discovery of superconductivity, Commun. Phys. Lab 12, 120 (1911)

View on Pith 1911
[2]

J. Bardeen, L. N. Cooper, and J. R. Schrieffer, Theory of superconductivity, Physical review 108, 1175 (1957)

View on Pith 1957
[3]

S. Baroni, S. De Gironcoli, A. Dal Corso, and P . Giannozzi, Phonons and related crystal properties from density-functional perturbation theory, Reviews of modern Physics 73, 515 (2001). 16 / 19

View on Pith 2001
[4]

A. I. Braginski, Superconductor electronics: Status and outlook, Journal of superconductivity and novel magnetism 32, 23 (2019)

View on Pith 2019
[5]

M. Sato and Y . Ando, Topological superconductors: a review, Reports on Progress in Physics 80 , 076501 (2017)

View on Pith 2017
[6]

S. Chen, F. Zheng, Z. Zhang, S. Wu, K. -M. Ho, V. Antropov, and Y . Sun, Computational electron –phonon superconductivity: from theoretical physics to material science, Journal of Physics: Condensed Matter 37 , 023002 (2025)

View on Pith 2025
[7]

N. Ashcroft, Hydrogen dominant metallic alloys: high temperature superconductors?, Physical Review Letters 92, 187002 (2004)

View on Pith 2004
[8]

J. A. Flores -Livas, L. Boeri, A. Sanna, G. Profeta, R. Arita, and M. Eremets, A perspective on conventional high-temperature superconductors at high pressure: Methods and materials, Physics Reports 856, 1 (2020)

View on Pith 2020
[9]

L. Boeri, R. Hennig, P . Hirschfeld, G. Profeta, A. Sanna, E. Zurek, W. E. Pickett, M. Amsler, R. Dias, and M. I. Eremets, The 2021 room -temperature superconductivity roadmap, Journal of Physics: Condensed Matter 34, 183002 (2022)

View on Pith 2022
[10]

A. Drozdov, P . Kong, V. Minkov, S. Besedin, M. Kuzovnikov, S. Mozaffari, L. Balicas, F. F. Balakirev, D. Graf, and V. Prakapenka, Superconductivity at 250 K in lanthanum hydride under high pressures, Nature 569, 528 (2019)

View on Pith 2019
[11]

A. Drozdov, M. Eremets, I. Troyan, V. Ksenofontov, and S. I. Shylin, Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system, Nature 525, 73 (2015)

View on Pith 2015
[12]

I. Errea, M. Calandra, C. J. Pickard, J. Nelson, R. J. Needs, Y . Li, H. Liu, Y . Zhang, Y . Ma, and F. Mauri, High-pressure hydrogen sulfide from first principles: a strongly anharmonic phonon- mediated superconductor, Physical review letters 114, 157004 (2015)

View on Pith 2015
[13]

I. Errea, F. Belli, L. Monacelli, A. Sanna, T. Koretsune, T. Tadano, R. Bianco, M. Calandra, R. Arita, and F. Mauri, Quantum crystal structure in the 250-kelvin superconducting lanthanum hydride, Nature 578, 66 (2020)

View on Pith 2020
[14]

C. Pellegrini, R. Heid, and A. Sanna, Eliashberg theory with ab- initio coulomb interactions: a minimal numerical scheme applied to layered superconductors, Journal of Physics: Materials 5, 024007 (2022)

View on Pith 2022
[15]

C. Pellegrini and A. Sanna, Ab initio methods for superconductivity, Nature Reviews Physics 6, 509 (2024)

View on Pith 2024
[16]

M. Lüders, M. Marques, N. Lathiotakis, A. Floris, G. Profeta, L. Fast, A. Continenza, S. Massidda, and E. Gross, Ab initio theory of superconductivity. I. Density functional formalism and approximate functionals, Physical Review B—Condensed Matter and Materials Physics 72, 024545 (2005)

View on Pith 2005
[17]

W. Yang, Direct calculation of electron density in density-functional theory, Physical review letters 66, 1438 (1991)

View on Pith 1991
[18]

W. Kohn, A. D. Becke, and R. G. Parr, Density functional theory of electronic structure, The journal of physical chemistry 100, 12974 (1996)

View on Pith 1996
[19]

K. Choudhary and K. Garrity, Designing high- TC superconductors with BCS -inspired screening, density functional theory, and deep-learning, npj Computational Materials 8, 244 (2022)

View on Pith 2022
[20]

P . Borlido, T. Aull, A. W. Huran, F. Tran, M. A. Marques, and S. Botti, Large -scale benchmark of exchange – correlation functionals for the determination of electronic band gaps of solids, Journal of chemical theory and computation 15, 5069 (2019)

View on Pith 2019
[21]

L. Zhu, H. Liu, M. Somayazulu, Y . Meng, P . A. Guńka, T. B. Shiell, C. Kenney -Benson, S. Chariton, V . B. Prakapenka, and H. Yoon, Superconductivity in SrB 3 C 3 clathrate, Physical Review Research 5, 013012 (2023)

View on Pith 2023
[22]

L. Zhu, G. M. Borstad, H. Liu, P . A. Guńka, M. Guerette, J.- A. Dolyniuk, Y . Meng, E. Greenberg, V. B. Prakapenka, and B. L. Chaloux, Carbon -boron clathrates as a new class of sp3 -bonded framework materials, Science advances 6, eaay8361 (2020). 17 / 19

View on Pith 2020
[23]

H.-B. Ding, Y . -J. Feng, M.- J. Jiang, H.- L. Tian, G. -H. Zhong, C. -L. Yang, X. -J. Chen, and H. -Q. Lin, Ambient-pressure high- T c superconductivity in doped boron- nitrogen clathrates La (BN) 5 and Y (BN) 5, Physical Review B 106, 104508 (2022)

View on Pith 2022
[24]

Y.-L. Hai, H. -L. Tian, M. -J. Jiang, W.-J. Li, G. -H. Zhong, C. -L. Yang, X.-J. Chen, and H. -Q. Lin, Improving Tc in sodalite-like boron-nitrogen compound M2 (BN) 6, Materials Today Physics 25, 100699 (2022)

View on Pith 2022
[25]

Y . L. Hai, M. J. Jiang, H. L. Tian, G. H. Zhong, W. J. Li, C. L. Yang, X. J. Chen, and H. Q. Lin, Superconductivity Above 100 K Predicted in Carbon-Cage Network, Advanced Science 10, 2303639 (2023)

View on Pith 2023
[26]

S. Lu, H. Liu, I. I. Naumov, S. Meng, Y . Li, J. S. Tse, B. Yang, and R. J. Hemley, Superconductivity in dense carbon-based materials, Physical Review B 93, 104509 (2016)

View on Pith 2016
[27]

S. Di Cataldo, S. Qulaghasi, G. B. Bachelet, and L. Boeri, High- T c superconductivity in doped boron-carbon clathrates, Physical Review B 105, 064516 (2022)

View on Pith 2022
[28]

J.-N. Wang, X. -W. Yan, and M. Gao, High- temperature superconductivity in SrB 3 C 3 and BaB 3 C 3 predicted from first-principles anisotropic Migdal-Eliashberg theory, Physical Review B 103, 144515 (2021)

View on Pith 2021
[29]

P . Zhang, X. Li, X. Yang, H. Wang, Y . Yao, and H. Liu, Path to high-T c superconductivity via Rb substitution of guest metal atoms in the Sr B 3 C 3 clathrate, Physical Review B 105, 094503 (2022)

View on Pith 2022
[30]

S. Chen, H. Xie, D. Xu, J. Chen, B. Cao, M. Liang, Y . Sun, X. Gai, X. Wang, and M. Yang, Superconductivity of cubic MB6 (M= Na, K, Rb, Cs), The Journal of Chemical Physics 160 (2024)

View on Pith 2024
[31]

C.-C. Chen, R. J. Appleton, K. Nykiel, S. Mishra, S. Yao, and A. Strachan, How accurate is density functional theory at high pressures?, Computational Materials Science 247, 113458 (2025)

View on Pith 2025
[32]

B. Van Troeye, M. Torrent, and X. Gonze, Interatomic force constants including the DFT -D dispersion contribution, Physical Review B 93, 144304 (2016)

View on Pith 2016
[33]

H. Zhou, S. Zhou, Z. Hua, K. Bawane, and T. Feng, Extreme sensitivity of higher -order interatomic force constants and thermal conductivity to the energy surface roughness of exchange -correlation functionals, Applied Physics Letters 123 (2023)

View on Pith 2023
[34]

J. P . Perdew and K. Schmidt, in AIP conference proceedings (American Institute of Physics, 2001), pp. 1

View on Pith 2001
[35]

N. F. Schmitz, B. Ploumhans, and M. F. Herbst, Algorithmic differentiation for plane -wave DFT: materials design, error control and learning model parameters, npj Computational Materials (2025)

View on Pith 2025
[36]

P . Giannozzi, O. Baseggio, P . Bonfà, D. Brunato, R. Car, I. Carnimeo, C. Cavazzoni, S. De Gironcoli, P . Delugas, and F. Ferrari Ruffino, Quantum ESPRESSO toward the exascale, The Journal of chemical physics 152 (2020)

View on Pith 2020
[37]

M. Komelj and H. Krakauer, Electron-phonon coupling and exchange-correlation effects in superconducting H 3 S under high pressure, Physical Review B 92, 205125 (2015)

View on Pith 2015
[38]

M. Domagała, M. Jabłoński, A. T. Dubis, M. Zabel, A. Pfitzner, and M. Palusiak, Testing of exchange-correlation functionals of DFT for a reliable description of the electron density distribution in organic molecules, International journal of molecular sciences 23, 14719 (2022)

View on Pith 2022
[39]

M. Rahm and R. Hoffmann, Distinguishing bonds, Journal of the American Chemical Society 138, 3731 (2016)

View on Pith 2016
[40]

E. R. Johnson and A. D. Becke, Communication: DFT treatment of strong correlation in 3d transition -metal diatomics, The Journal of chemical physics 146 (2017)

View on Pith 2017
[41]

W. P . Huhn and V. Blum, One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory, Physical Review Materials 1, 033803 (2017)

View on Pith 2017
[42]

N. Geng, G. J. Scilla, and E. Zurek, Theoretical predictions of MB5N5: Atom -stuffed boronitride clathrate cages derived from the high-pressure superhydrides, Materials Today Physics 55, 101732 (2025)

View on Pith 2025
[43]

P . Pulay, Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules: I. Theory, Molecular Physics 17, 197 (1969). 18 / 19

View on Pith 1969
[44]

G. I. Csonka, J. P . Perdew, A. Ruzsinszky, P . H. Philipsen, S. Lebègue, J. Paier, O. A. Vydrov, and J. G. Ángyán, Assessing the performance of recent density functionals for bulk solids, Physical Review B —Condensed Matter and Materials Physics 79, 155107 (2009)

View on Pith 2009
[45]

D. Nazarian, P . Ganesh, and D. S. Sholl, Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal –organic frameworks, Journal of Materials Chemistry A 3, 22432 (2015)

View on Pith 2015
[46]

C. Stampfl and C. G. Van de Walle, Density -functional calculations for III -V nitrides using the local- density approximation and the generalized gradient approximation, Physical Review B 59, 5521 (1999)

View on Pith 1999
[47]

C. Horowitz, C. R. Proetto, and J. M. Pitarke, Towards a universal exchange enhancement factor in density functional theory, Physical Review B 107, 195120 (2023)

View on Pith 2023
[48]

J. P . Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Restoring the density- gradient expansion for exchange in solids and surfaces, Physical review letters 100 , 136406 (2008)

View on Pith 2008
[49]

Z. Wu and R. E. Cohen, More accurate generalized gradient approximation for solids, Physical Review B—Condensed Matter and Materials Physics 73, 235116 (2006)

View on Pith 2006
[50]

M. Mazdziarz, Uncertainty of DFT calculated mechanical and structural properties of solids due to incompatibility of pseudopotentials and exchange –correlation functionals, Journal of Chemical Theory and Computation 20, 9734 (2024)

View on Pith 2024
[51]

K. Lejaeghere, G. Bihlmayer, T. Björkman, P . Blaha, S. Blügel, V. Blum, D. Caliste, I. E. Castelli, S. J. Clark, and A. Dal Corso, Reproducibility in density functional theory calculations of solids, Science 351, aad3000 (2016)

View on Pith 2016
[52]

A. Dal Corso, Pseudopotentials periodic table: From H to Pu, Computational Materials Science 95, 337 (2014)

View on Pith 2014
[53]

G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, and N. Marzari, Precision and efficiency in solid -state pseudopotential calculations, npj Computational Materials 4, 72 (2018)

View on Pith 2018
[54]

Y . Srivastava, A. G. Gokhale, and A. Jain, Computational uncertainties in the prediction of lattice thermal conductivity of crystalline solids, Physical Review B 112, 195201 (2025)

View on Pith 2025
[55]

S. Shang, Y . Wang, P . Guan, W. Y . Wang, H. Fang, T. Anderson, and Z.-K. Liu, Insight into structural, elastic, phonon, and thermodynamic properties of α -sulfur and energy -related sulfides: a comprehensive first-principles study, Journal of Materials Chemistry A 3, 8002 (2015)

View on Pith 2015
[56]

A. Komnik and M. Thorwart, BCS theory of driven superconductivity, The European Physical Journal B 89, 244 (2016)

View on Pith 2016
[57]

T. A. Strobel, P . A. Guńka, T. Bi, W. Lu, M. F. Hansen, M. J. Hutcheon, S. G. Dunning, L. Zhu, D. M. Proserpio, S. Chariton, and V. B. Prakapenka, Synthesis of Hexagonal CaB3C3 with a Zeolite-Type Framework, Journal of the American Chemical Society 148, 35233 (2026)

View on Pith 2026
[58]

R. M. Badger, A relation between internuclear distances and bond force constants, The Journal of Chemical Physics 2, 128 (1934)

View on Pith 1934
[59]

J. Cioslowski, G. Liu, and R. A. M. Castro, Badger's rule revisited, Chemical Physics Letters 331, 497 (2000)

View on Pith 2000
[60]

S. L. Garrett, in Understanding Acoustics: An Experimentalist’s View of Sound and Vibration (Springer, 2020), pp. 59

View on Pith 2020
[61]

E. A. Yuzbashyan and B. L. Altshuler, Breakdown of the Migdal -Eliashberg theory and a theory of lattice-fermionic superfluidity, Physical Review B 106, 054518 (2022)

View on Pith 2022
[62]

A. Jain and A. J. McGaughey, Effect of exchange –correlation on first -principles-driven lattice thermal conductivity predictions of crystalline silicon, Computational Materials Science 110, 115 (2015). 19 / 19

View on Pith 2015
[63]

E. F. Talantsev, Universal Fermi velocity in highly compressed hydride superconductors, Matter and Radiation at Extremes 7 (2022)

View on Pith 2022
[64]

P . Garcia-Fernandez, J. A. Aramburu, M. Moreno, M. Zlatar, and M. Gruden- Pavlović, A Practical Computational Approach to Study Molecular Instability Using the Pseudo-Jahn–Teller Effect, Journal of Chemical Theory and Computation 10, 1824 (2014)

View on Pith 2014
[65]

J. Deng, R. Zhang, Y . Xie, X. Wu, and Z. Wang, Two elementary band representation model, Fermi surface nesting, and surface topological superconductivity in AV 3 Sb 5 (A= K, Rb, Cs), Physical Review B 108 , 115123 (2023)

View on Pith 2023
[66]

A. P . Roy, N. Bajaj, R. Mittal, P . D. Babu, and D. Bansal, Quasi -one-dimensional fermi surface nesting and hidden nesting enable multiple Kohn anomalies in α-uranium, Physical Review Letters 126, 096401 (2021)

View on Pith 2021
[67]

J. Quertinmont, A. Carletta, N. A. Tumanov, T. Leyssens, J. Wouters, and B. Champagne, Assessing density functional theory approaches for predicting the structure and relative energy of salicylideneaniline molecular switches in the solid state, The Journal of Physical Chemistry C 121, 6898 (2017)

View on Pith 2017
[68]

V. Ilakovac, A. Girard, V. Balédent, P . Foury -Leylekian, B. Winkler, I. Kupčić, H. Berger, A. Bosak, and J. -P. Pouget, Order-disorder type of Peierls instability in BaVS 3, Physical Review B 103, 014306 (2021)

View on Pith 2021
[70]

A. E. Mattsson and J. M. Wills, Density functional theory for d-and f-electron materials and compounds, International Journal of Quantum Chemistry 116, 834 (2016)

View on Pith 2016
[71]

Y . Ge, F. Zhang, and Y . Yao, First-principles demonstration of superconductivity at 280 K in hydrogen sulfide with low phosphorus substitution, Physical Review B 93, 224513 (2016)

View on Pith 2016
[72]

J. A. Flores -Livas, A. Sanna, and E. Gross, High temperature superconductivity in sulfur and selenium hydrides at high pressure, The European Physical Journal B 89, 63 (2016)

View on Pith 2016
[73]

A. Schilling, M. Cantoni, J. Guo, and H. Ott, Superconductivity above 130 k in the hg– ba–ca–cu–o system, Nature 363, 56 (1993)

View on Pith 1993
[74]

J. Ning, M. Kothakonda, J. W. Furness, A. D. Kaplan, S. Ehlert, J. G. Brandenburg, J. P . Perdew, and J. Sun, Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: r 2 SCAN+ rVV 10, Physical Review B 106, 075422 (2022)

View on Pith 2022
[75]

S. Chen, Y . Wei, B. Monserrat, J. M. Tomczak, and S. Poncé, Impact of electronic correlations on the superconductivity of high-pressure CeH9, npj Computational Materials 12, 32 (2026)

View on Pith 2026

Discussion

Disagree with the review, or know something it missed? Leave a comment, highlight any passage above to comment on it, or challenge this review formally.

[1] [69]

P . B. Allen and R. Dynes, Transition temperature of strong- coupled superconductors reanalyzed, Physical Review B 12, 905 (1975)

View on Pith 1975

[2] [1]

H. K. Onnes, The discovery of superconductivity, Commun. Phys. Lab 12, 120 (1911)

View on Pith 1911

[3] [2]

J. Bardeen, L. N. Cooper, and J. R. Schrieffer, Theory of superconductivity, Physical review 108, 1175 (1957)

View on Pith 1957

[4] [3]

S. Baroni, S. De Gironcoli, A. Dal Corso, and P . Giannozzi, Phonons and related crystal properties from density-functional perturbation theory, Reviews of modern Physics 73, 515 (2001). 16 / 19

View on Pith 2001

[5] [4]

A. I. Braginski, Superconductor electronics: Status and outlook, Journal of superconductivity and novel magnetism 32, 23 (2019)

View on Pith 2019

[6] [5]

M. Sato and Y . Ando, Topological superconductors: a review, Reports on Progress in Physics 80 , 076501 (2017)

View on Pith 2017

[7] [6]

S. Chen, F. Zheng, Z. Zhang, S. Wu, K. -M. Ho, V. Antropov, and Y . Sun, Computational electron –phonon superconductivity: from theoretical physics to material science, Journal of Physics: Condensed Matter 37 , 023002 (2025)

View on Pith 2025

[8] [7]

N. Ashcroft, Hydrogen dominant metallic alloys: high temperature superconductors?, Physical Review Letters 92, 187002 (2004)

View on Pith 2004

[9] [8]

J. A. Flores -Livas, L. Boeri, A. Sanna, G. Profeta, R. Arita, and M. Eremets, A perspective on conventional high-temperature superconductors at high pressure: Methods and materials, Physics Reports 856, 1 (2020)

View on Pith 2020

[10] [9]

L. Boeri, R. Hennig, P . Hirschfeld, G. Profeta, A. Sanna, E. Zurek, W. E. Pickett, M. Amsler, R. Dias, and M. I. Eremets, The 2021 room -temperature superconductivity roadmap, Journal of Physics: Condensed Matter 34, 183002 (2022)

View on Pith 2022

[11] [10]

A. Drozdov, P . Kong, V. Minkov, S. Besedin, M. Kuzovnikov, S. Mozaffari, L. Balicas, F. F. Balakirev, D. Graf, and V. Prakapenka, Superconductivity at 250 K in lanthanum hydride under high pressures, Nature 569, 528 (2019)

View on Pith 2019

[12] [11]

A. Drozdov, M. Eremets, I. Troyan, V. Ksenofontov, and S. I. Shylin, Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system, Nature 525, 73 (2015)

View on Pith 2015

[13] [12]

I. Errea, M. Calandra, C. J. Pickard, J. Nelson, R. J. Needs, Y . Li, H. Liu, Y . Zhang, Y . Ma, and F. Mauri, High-pressure hydrogen sulfide from first principles: a strongly anharmonic phonon- mediated superconductor, Physical review letters 114, 157004 (2015)

View on Pith 2015

[14] [13]

I. Errea, F. Belli, L. Monacelli, A. Sanna, T. Koretsune, T. Tadano, R. Bianco, M. Calandra, R. Arita, and F. Mauri, Quantum crystal structure in the 250-kelvin superconducting lanthanum hydride, Nature 578, 66 (2020)

View on Pith 2020

[15] [14]

C. Pellegrini, R. Heid, and A. Sanna, Eliashberg theory with ab- initio coulomb interactions: a minimal numerical scheme applied to layered superconductors, Journal of Physics: Materials 5, 024007 (2022)

View on Pith 2022

[16] [15]

C. Pellegrini and A. Sanna, Ab initio methods for superconductivity, Nature Reviews Physics 6, 509 (2024)

View on Pith 2024

[17] [16]

M. Lüders, M. Marques, N. Lathiotakis, A. Floris, G. Profeta, L. Fast, A. Continenza, S. Massidda, and E. Gross, Ab initio theory of superconductivity. I. Density functional formalism and approximate functionals, Physical Review B—Condensed Matter and Materials Physics 72, 024545 (2005)

View on Pith 2005

[18] [17]

W. Yang, Direct calculation of electron density in density-functional theory, Physical review letters 66, 1438 (1991)

View on Pith 1991

[19] [18]

W. Kohn, A. D. Becke, and R. G. Parr, Density functional theory of electronic structure, The journal of physical chemistry 100, 12974 (1996)

View on Pith 1996

[20] [19]

K. Choudhary and K. Garrity, Designing high- TC superconductors with BCS -inspired screening, density functional theory, and deep-learning, npj Computational Materials 8, 244 (2022)

View on Pith 2022

[21] [20]

P . Borlido, T. Aull, A. W. Huran, F. Tran, M. A. Marques, and S. Botti, Large -scale benchmark of exchange – correlation functionals for the determination of electronic band gaps of solids, Journal of chemical theory and computation 15, 5069 (2019)

View on Pith 2019

[22] [21]

L. Zhu, H. Liu, M. Somayazulu, Y . Meng, P . A. Guńka, T. B. Shiell, C. Kenney -Benson, S. Chariton, V . B. Prakapenka, and H. Yoon, Superconductivity in SrB 3 C 3 clathrate, Physical Review Research 5, 013012 (2023)

View on Pith 2023

[23] [22]

L. Zhu, G. M. Borstad, H. Liu, P . A. Guńka, M. Guerette, J.- A. Dolyniuk, Y . Meng, E. Greenberg, V. B. Prakapenka, and B. L. Chaloux, Carbon -boron clathrates as a new class of sp3 -bonded framework materials, Science advances 6, eaay8361 (2020). 17 / 19

View on Pith 2020

[24] [23]

H.-B. Ding, Y . -J. Feng, M.- J. Jiang, H.- L. Tian, G. -H. Zhong, C. -L. Yang, X. -J. Chen, and H. -Q. Lin, Ambient-pressure high- T c superconductivity in doped boron- nitrogen clathrates La (BN) 5 and Y (BN) 5, Physical Review B 106, 104508 (2022)

View on Pith 2022

[25] [24]

Y.-L. Hai, H. -L. Tian, M. -J. Jiang, W.-J. Li, G. -H. Zhong, C. -L. Yang, X.-J. Chen, and H. -Q. Lin, Improving Tc in sodalite-like boron-nitrogen compound M2 (BN) 6, Materials Today Physics 25, 100699 (2022)

View on Pith 2022

[26] [25]

Y . L. Hai, M. J. Jiang, H. L. Tian, G. H. Zhong, W. J. Li, C. L. Yang, X. J. Chen, and H. Q. Lin, Superconductivity Above 100 K Predicted in Carbon-Cage Network, Advanced Science 10, 2303639 (2023)

View on Pith 2023

[27] [26]

S. Lu, H. Liu, I. I. Naumov, S. Meng, Y . Li, J. S. Tse, B. Yang, and R. J. Hemley, Superconductivity in dense carbon-based materials, Physical Review B 93, 104509 (2016)

View on Pith 2016

[28] [27]

S. Di Cataldo, S. Qulaghasi, G. B. Bachelet, and L. Boeri, High- T c superconductivity in doped boron-carbon clathrates, Physical Review B 105, 064516 (2022)

View on Pith 2022

[29] [28]

J.-N. Wang, X. -W. Yan, and M. Gao, High- temperature superconductivity in SrB 3 C 3 and BaB 3 C 3 predicted from first-principles anisotropic Migdal-Eliashberg theory, Physical Review B 103, 144515 (2021)

View on Pith 2021

[30] [29]

P . Zhang, X. Li, X. Yang, H. Wang, Y . Yao, and H. Liu, Path to high-T c superconductivity via Rb substitution of guest metal atoms in the Sr B 3 C 3 clathrate, Physical Review B 105, 094503 (2022)

View on Pith 2022

[31] [30]

S. Chen, H. Xie, D. Xu, J. Chen, B. Cao, M. Liang, Y . Sun, X. Gai, X. Wang, and M. Yang, Superconductivity of cubic MB6 (M= Na, K, Rb, Cs), The Journal of Chemical Physics 160 (2024)

View on Pith 2024

[32] [31]

C.-C. Chen, R. J. Appleton, K. Nykiel, S. Mishra, S. Yao, and A. Strachan, How accurate is density functional theory at high pressures?, Computational Materials Science 247, 113458 (2025)

View on Pith 2025

[33] [32]

B. Van Troeye, M. Torrent, and X. Gonze, Interatomic force constants including the DFT -D dispersion contribution, Physical Review B 93, 144304 (2016)

View on Pith 2016

[34] [33]

H. Zhou, S. Zhou, Z. Hua, K. Bawane, and T. Feng, Extreme sensitivity of higher -order interatomic force constants and thermal conductivity to the energy surface roughness of exchange -correlation functionals, Applied Physics Letters 123 (2023)

View on Pith 2023

[35] [34]

J. P . Perdew and K. Schmidt, in AIP conference proceedings (American Institute of Physics, 2001), pp. 1

View on Pith 2001

[36] [35]

N. F. Schmitz, B. Ploumhans, and M. F. Herbst, Algorithmic differentiation for plane -wave DFT: materials design, error control and learning model parameters, npj Computational Materials (2025)

View on Pith 2025

[37] [36]

P . Giannozzi, O. Baseggio, P . Bonfà, D. Brunato, R. Car, I. Carnimeo, C. Cavazzoni, S. De Gironcoli, P . Delugas, and F. Ferrari Ruffino, Quantum ESPRESSO toward the exascale, The Journal of chemical physics 152 (2020)

View on Pith 2020

[38] [37]

M. Komelj and H. Krakauer, Electron-phonon coupling and exchange-correlation effects in superconducting H 3 S under high pressure, Physical Review B 92, 205125 (2015)

View on Pith 2015

[39] [38]

M. Domagała, M. Jabłoński, A. T. Dubis, M. Zabel, A. Pfitzner, and M. Palusiak, Testing of exchange-correlation functionals of DFT for a reliable description of the electron density distribution in organic molecules, International journal of molecular sciences 23, 14719 (2022)

View on Pith 2022

[40] [39]

M. Rahm and R. Hoffmann, Distinguishing bonds, Journal of the American Chemical Society 138, 3731 (2016)

View on Pith 2016

[41] [40]

E. R. Johnson and A. D. Becke, Communication: DFT treatment of strong correlation in 3d transition -metal diatomics, The Journal of chemical physics 146 (2017)

View on Pith 2017

[42] [41]

W. P . Huhn and V. Blum, One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory, Physical Review Materials 1, 033803 (2017)

View on Pith 2017

[43] [42]

N. Geng, G. J. Scilla, and E. Zurek, Theoretical predictions of MB5N5: Atom -stuffed boronitride clathrate cages derived from the high-pressure superhydrides, Materials Today Physics 55, 101732 (2025)

View on Pith 2025

[44] [43]

P . Pulay, Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules: I. Theory, Molecular Physics 17, 197 (1969). 18 / 19

View on Pith 1969

[45] [44]

G. I. Csonka, J. P . Perdew, A. Ruzsinszky, P . H. Philipsen, S. Lebègue, J. Paier, O. A. Vydrov, and J. G. Ángyán, Assessing the performance of recent density functionals for bulk solids, Physical Review B —Condensed Matter and Materials Physics 79, 155107 (2009)

View on Pith 2009

[46] [45]

D. Nazarian, P . Ganesh, and D. S. Sholl, Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal –organic frameworks, Journal of Materials Chemistry A 3, 22432 (2015)

View on Pith 2015

[47] [46]

C. Stampfl and C. G. Van de Walle, Density -functional calculations for III -V nitrides using the local- density approximation and the generalized gradient approximation, Physical Review B 59, 5521 (1999)

View on Pith 1999

[48] [47]

C. Horowitz, C. R. Proetto, and J. M. Pitarke, Towards a universal exchange enhancement factor in density functional theory, Physical Review B 107, 195120 (2023)

View on Pith 2023

[49] [48]

J. P . Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Restoring the density- gradient expansion for exchange in solids and surfaces, Physical review letters 100 , 136406 (2008)

View on Pith 2008

[50] [49]

Z. Wu and R. E. Cohen, More accurate generalized gradient approximation for solids, Physical Review B—Condensed Matter and Materials Physics 73, 235116 (2006)

View on Pith 2006

[51] [50]

M. Mazdziarz, Uncertainty of DFT calculated mechanical and structural properties of solids due to incompatibility of pseudopotentials and exchange –correlation functionals, Journal of Chemical Theory and Computation 20, 9734 (2024)

View on Pith 2024

[52] [51]

K. Lejaeghere, G. Bihlmayer, T. Björkman, P . Blaha, S. Blügel, V. Blum, D. Caliste, I. E. Castelli, S. J. Clark, and A. Dal Corso, Reproducibility in density functional theory calculations of solids, Science 351, aad3000 (2016)

View on Pith 2016

[53] [52]

A. Dal Corso, Pseudopotentials periodic table: From H to Pu, Computational Materials Science 95, 337 (2014)

View on Pith 2014

[54] [53]

G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, and N. Marzari, Precision and efficiency in solid -state pseudopotential calculations, npj Computational Materials 4, 72 (2018)

View on Pith 2018

[55] [54]

Y . Srivastava, A. G. Gokhale, and A. Jain, Computational uncertainties in the prediction of lattice thermal conductivity of crystalline solids, Physical Review B 112, 195201 (2025)

View on Pith 2025

[56] [55]

S. Shang, Y . Wang, P . Guan, W. Y . Wang, H. Fang, T. Anderson, and Z.-K. Liu, Insight into structural, elastic, phonon, and thermodynamic properties of α -sulfur and energy -related sulfides: a comprehensive first-principles study, Journal of Materials Chemistry A 3, 8002 (2015)

View on Pith 2015

[57] [56]

A. Komnik and M. Thorwart, BCS theory of driven superconductivity, The European Physical Journal B 89, 244 (2016)

View on Pith 2016

[58] [57]

T. A. Strobel, P . A. Guńka, T. Bi, W. Lu, M. F. Hansen, M. J. Hutcheon, S. G. Dunning, L. Zhu, D. M. Proserpio, S. Chariton, and V. B. Prakapenka, Synthesis of Hexagonal CaB3C3 with a Zeolite-Type Framework, Journal of the American Chemical Society 148, 35233 (2026)

View on Pith 2026

[59] [58]

R. M. Badger, A relation between internuclear distances and bond force constants, The Journal of Chemical Physics 2, 128 (1934)

View on Pith 1934

[60] [59]

J. Cioslowski, G. Liu, and R. A. M. Castro, Badger's rule revisited, Chemical Physics Letters 331, 497 (2000)

View on Pith 2000

[61] [60]

S. L. Garrett, in Understanding Acoustics: An Experimentalist’s View of Sound and Vibration (Springer, 2020), pp. 59

View on Pith 2020

[62] [61]

E. A. Yuzbashyan and B. L. Altshuler, Breakdown of the Migdal -Eliashberg theory and a theory of lattice-fermionic superfluidity, Physical Review B 106, 054518 (2022)

View on Pith 2022

[63] [62]

A. Jain and A. J. McGaughey, Effect of exchange –correlation on first -principles-driven lattice thermal conductivity predictions of crystalline silicon, Computational Materials Science 110, 115 (2015). 19 / 19

View on Pith 2015

[64] [63]

E. F. Talantsev, Universal Fermi velocity in highly compressed hydride superconductors, Matter and Radiation at Extremes 7 (2022)

View on Pith 2022

[65] [64]

P . Garcia-Fernandez, J. A. Aramburu, M. Moreno, M. Zlatar, and M. Gruden- Pavlović, A Practical Computational Approach to Study Molecular Instability Using the Pseudo-Jahn–Teller Effect, Journal of Chemical Theory and Computation 10, 1824 (2014)

View on Pith 2014

[66] [65]

J. Deng, R. Zhang, Y . Xie, X. Wu, and Z. Wang, Two elementary band representation model, Fermi surface nesting, and surface topological superconductivity in AV 3 Sb 5 (A= K, Rb, Cs), Physical Review B 108 , 115123 (2023)

View on Pith 2023

[67] [66]

A. P . Roy, N. Bajaj, R. Mittal, P . D. Babu, and D. Bansal, Quasi -one-dimensional fermi surface nesting and hidden nesting enable multiple Kohn anomalies in α-uranium, Physical Review Letters 126, 096401 (2021)

View on Pith 2021

[68] [67]

J. Quertinmont, A. Carletta, N. A. Tumanov, T. Leyssens, J. Wouters, and B. Champagne, Assessing density functional theory approaches for predicting the structure and relative energy of salicylideneaniline molecular switches in the solid state, The Journal of Physical Chemistry C 121, 6898 (2017)

View on Pith 2017

[69] [68]

V. Ilakovac, A. Girard, V. Balédent, P . Foury -Leylekian, B. Winkler, I. Kupčić, H. Berger, A. Bosak, and J. -P. Pouget, Order-disorder type of Peierls instability in BaVS 3, Physical Review B 103, 014306 (2021)

View on Pith 2021

[70] [70]

A. E. Mattsson and J. M. Wills, Density functional theory for d-and f-electron materials and compounds, International Journal of Quantum Chemistry 116, 834 (2016)

View on Pith 2016

[71] [71]

Y . Ge, F. Zhang, and Y . Yao, First-principles demonstration of superconductivity at 280 K in hydrogen sulfide with low phosphorus substitution, Physical Review B 93, 224513 (2016)

View on Pith 2016

[72] [72]

J. A. Flores -Livas, A. Sanna, and E. Gross, High temperature superconductivity in sulfur and selenium hydrides at high pressure, The European Physical Journal B 89, 63 (2016)

View on Pith 2016

[73] [73]

A. Schilling, M. Cantoni, J. Guo, and H. Ott, Superconductivity above 130 k in the hg– ba–ca–cu–o system, Nature 363, 56 (1993)

View on Pith 1993

[74] [74]

J. Ning, M. Kothakonda, J. W. Furness, A. D. Kaplan, S. Ehlert, J. G. Brandenburg, J. P . Perdew, and J. Sun, Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: r 2 SCAN+ rVV 10, Physical Review B 106, 075422 (2022)

View on Pith 2022

[75] [75]

S. Chen, Y . Wei, B. Monserrat, J. M. Tomczak, and S. Poncé, Impact of electronic correlations on the superconductivity of high-pressure CeH9, npj Computational Materials 12, 32 (2026)

View on Pith 2026