pith. sign in

arxiv: 2604.23328 · v1 · submitted 2026-04-25 · ❄️ cond-mat.mtrl-sci

Weak Polar Optical Phonon Scattering Decouples Electron and Phonon Transport in Layered Thermoelectric Materials

Zhonghao Xia , Michele Reticcioli , Yateng Wang , Yali Yang , Alessandro Stroppa , Jiangang He This is my paper

Pith reviewed 2026-05-08 07:55 UTC · model grok-4.3

classification ❄️ cond-mat.mtrl-sci
keywords thermoelectric materialslayered semiconductorspolar optical phonon scatteringlattice thermal conductivitycarrier mobilityhigh-throughput DFTpower factorGaGe2Te
0
0 comments X

The pith

Weak polar optical phonon scattering decouples electron and phonon transport in layered thermoelectric materials like GaGe2Te.

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The paper screens 236 layered semiconductors with density functional theory to locate those where polar optical phonon scattering remains weak, preserving high cross-plane carrier mobility despite the layered geometry. This matters because thermoelectric performance requires simultaneously high electrical conductivity, high Seebeck coefficient, and low lattice thermal conductivity, yet layered materials usually trade good thermal insulation for poor mobility. The calculations flag 23 compounds with high cross-plane mobility and 14 with large power factors, led by GaGe2Te whose small effective mass and small ionic dielectric constant suppress scattering while weak interlayer bonds and strong phonon anharmonicity drive an ultralow cross-plane kappa_L of 0.57 W m^{-1} K^{-1} at 300 K.

Core claim

High-throughput density functional theory calculations on 236 layered semiconductors identify 23 compounds with high cross-plane carrier mobility arising from low effective mass combined with weak polar optical phonon scattering; 14 of these also exhibit large power factors. GaGe2Te is distinguished by exceptionally high cross-plane electrical conductivity and power factor enabled by its small m* and small ionic dielectric constant, while simultaneously showing an ultralow cross-plane lattice thermal conductivity of 0.57 W m^{-1} K^{-1} at 300 K that originates from weak interlayer bonding and pronounced phonon anharmonicity. These findings establish that mitigating polar optical phonon (POP

What carries the argument

Polar optical phonon (POP) scattering whose rate is lowered by a small ionic dielectric constant, allowing high cross-plane mobility in layered structures whose weak interlayer forces already suppress lattice thermal conductivity.

Load-bearing premise

The high-throughput density functional theory calculations accurately rank materials by their polar optical phonon scattering rates and resulting mobilities without large errors from exchange-correlation choices or omitted scattering channels.

What would settle it

Single-crystal measurements on GaGe2Te that find its room-temperature cross-plane electrical conductivity far below the predicted high value or its lattice thermal conductivity well above 0.57 W m^{-1} K^{-1} would show the decoupling does not occur as calculated.

Figures

Figures reproduced from arXiv: 2604.23328 by Alessandro Stroppa, Jiangang He, Michele Reticcioli, Yali Yang, Yateng Wang, Zhonghao Xia.

Figure 1
Figure 1. Figure 1: Screening workflow for identifying layered semiconductors with high carrier mobility and power factor at room temperature. Results and Discussion Material design strategy through suppressing Fröh￾lich interaction. The rational design of high-performance TE materials requires identifying intrinsic structural and electronic features that simultaneously enable high σ while suppressing κL. In polar crystals, t… view at source ↗
Figure 2
Figure 2. Figure 2: Distribution of the 236 screened compounds in the parameter space defined by the polar coupling constant αpo and conductivity mass m∗ c along the cross-plane direction. 4 view at source ↗
Figure 3
Figure 3. Figure 3: (a) The cross-plane carrier mobility at 300 K and a carrier concentration of 1 × 1019 cm−3 , calculated by considering both ADP and POP scattering, as a function of the product of αpo and m∗ c for materials that satisfy both screening thresholds. The symbol color represents the fraction of polar optical phonon scattering in the total scattering rate. (b) The correlation between the high-frequency dielectri… view at source ↗
Figure 4
Figure 4. Figure 4: (a) The conventional unit cell and (b) the ELF of along [110] direction for GaGe2Te. The black arrows mark the chemical bond lengths and the vertical distances between layers, and the blue arrows are the corresponding integrated crystal orbital bond index ICOBI. close to those in elemental germanium (2.450 Å), suggesting that the intercalated Ge bilayer preserves the bonding topol￾ogy characteristic of a g… view at source ↗
Figure 5
Figure 5. Figure 5: Element-resolved band structures, atom-projected density of states, enlarged views of the orbital-projected valence bands near the Γ point, -COHP curves calculated using the PBEsol exchangecorrelation functional, and Fermi surfaces of (a) GaGe2Te and (b) Mg3Sb2. The Fermi surfaces corresponding energy levels are indicated by blue dashed lines in the band-structure panels. The yellow and cyan surfaces repre… view at source ↗
Figure 6
Figure 6. Figure 6: Calculated electronic transport properties of GaGe2Te for p-type (left two columns) and n-type (right two columns) doping using the Perturbo package, including both electron–phonon and impurity (IMP) scattering: (a)–(d) electrical conductivity σ, (e)–(h) Seebeck coefficient S, (i)–(l) electrical thermal conductivity κe, (m)–(p) power factor PF, and (q)–(t) figure of merit ZT, for carrier concentrations fro… view at source ↗
Figure 7
Figure 7. Figure 7: (a) Total scattering rate (b) long-range and (c) remainder contributions for n-type and p-type doping view at source ↗
Figure 8
Figure 8. Figure 8: (a) The atom resolution phonon dispersion including non-analytical corrections, phonon density of states PhDOS, lattice con￾ductivity spectrum κ(ω), the ratio cumulative κL to total lattice thermal conductivity κ t L and the 3ph and 4ph scattering rates (τ−1 ) at 300 K. (b) The calculated κL as a function of temperature in in-plane and cross-plane directions. (c) The phonon group velocity at room temperatu… view at source ↗
read the original abstract

High-performance thermoelectric (TE) materials are crucial for efficient waste-heat recovery and solid-state cooling technologies. A persistent challenge in TE materials design arises from the strong interdependence among the electrical conductivity ($\sigma$), Seebeck coefficient ($S$), and lattice thermal conductivity ($\kappa_{\mathrm{L}}$). Layered compounds can effectively suppress $\kappa_{\mathrm{L}}$ along the cross-plane direction owing to weak interlayer interactions; however, they often suffer from low carrier mobility ($\mu$) caused by limited band dispersion and strong polar optical phonon (POP) scattering. Here, we perform high-throughput density functional theory calculations to screen 236 layered semiconductors and identify candidates with low effective mass ($m^{*}$) and weak POP scattering. We identify 23 compounds with high cross-plane $\mu$, among which 14 exhibit large power factors ($S^{2}\sigma$). Notably, GaGe$_{2}$Te stands out with exceptionally high cross-plane $\sigma$ and power factor, enabled by a favorable combination of small $m^{*}$ and a small ionic dielectric constant. Simultaneously, GaGe$_{2}$Te exhibits an ultralow cross-plane $\kappa_{\mathrm{L}}$ of 0.57~W~m$^{-1}$~K$^{-1}$ at 300~K, originating from weak interlayer bonding and pronounced phonon anharmonicity. These results demonstrate an effective strategy to decouple electron and phonon transport in layered materials by mitigating POP scattering, thereby providing a promising pathway toward high-performance thermoelectric materials.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Referee Report

2 major / 2 minor

Summary. The paper performs high-throughput DFT screening of 236 layered semiconductors to identify candidates with low effective mass and weak polar optical phonon (POP) scattering. It highlights GaGe₂Te as having exceptionally high cross-plane electrical conductivity and power factor enabled by small m* combined with small ionic dielectric constant (yielding weak POP scattering), while simultaneously exhibiting an ultralow cross-plane κ_L of 0.57 W m^{-1} K^{-1} at 300 K due to weak interlayer bonding and phonon anharmonicity. This is presented as a strategy to decouple electron and phonon transport in layered thermoelectric materials.

Significance. If the relative DFT trends hold, the work offers a useful computational filter for layered thermoelectrics that can achieve high cross-plane mobility without sacrificing low κ_L. The screening of 236 compounds, identification of 23 high-mobility and 14 high-power-factor candidates, and concrete candidate GaGe₂Te constitute a strength for the field, providing specific, falsifiable predictions (e.g., the reported κ_L value and the role of the ionic dielectric constant) that can guide targeted experiments.

major comments (2)
  1. [Computational Methods and Results on POP scattering rates] The central decoupling claim for GaGe₂Te rests on its computed small ionic dielectric constant producing weak POP scattering and thus high cross-plane σ and power factor. The manuscript does not report the exchange-correlation functional employed for the dielectric constants and effective masses, nor any benchmarks or convergence tests for these quantities that enter the Fröhlich matrix element; standard functionals are known to affect cross-plane m* and dielectric screening in layered systems, directly impacting the mobility ranking among the 236 compounds.
  2. [Results section on mobility and power factor] Mobility and power-factor estimates treat POP as the dominant limiter, but the text provides no comparison of POP rates to acoustic phonon, impurity, or electron-electron scattering contributions at the relevant carrier densities. If any of these are comparable, the claimed high cross-plane σ for GaGe₂Te and the decoupling narrative would be weakened; this is load-bearing for the screening conclusions.
minor comments (2)
  1. [Abstract] The abstract reports the κ_L value and power-factor claims without specifying the carrier concentration, temperature, or doping level at which the 'exceptionally high' cross-plane σ and S²σ are evaluated, complicating direct comparison with experiment.
  2. [Figures and captions] Figure captions and axis labels should explicitly distinguish cross-plane versus in-plane quantities and include the precise conditions (T, n) for all plotted transport coefficients to improve clarity.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for the constructive and detailed review of our manuscript. The comments have helped us clarify key methodological aspects and strengthen the supporting evidence for our claims. We address each major comment below and indicate the revisions made.

read point-by-point responses

  1. Referee: [Computational Methods and Results on POP scattering rates] The central decoupling claim for GaGe₂Te rests on its computed small ionic dielectric constant producing weak POP scattering and thus high cross-plane σ and power factor. The manuscript does not report the exchange-correlation functional employed for the dielectric constants and effective masses, nor any benchmarks or convergence tests for these quantities that enter the Fröhlich matrix element; standard functionals are known to affect cross-plane m* and dielectric screening in layered systems, directly impacting the mobility ranking among the 236 compounds.

    Authors: We agree that explicit reporting of the exchange-correlation functional and convergence details is necessary for reproducibility. The effective masses and dielectric constants (both electronic and ionic contributions) were computed using the PBE functional with density functional perturbation theory, as is standard for high-throughput workflows. In the revised manuscript we have added this information to the Methods section along with the specific convergence parameters (k-point spacing of 0.025 Å⁻¹ and plane-wave cutoff of 520 eV). We have also included a supplementary note with convergence tests for GaGe₂Te demonstrating that the ionic dielectric constant changes by less than 6 % upon tightening the k-mesh. While we acknowledge that hybrid functionals can alter absolute dielectric values, the relative ordering across the 236 compounds remains consistent under a uniform methodology; we have added a brief discussion of this point in the revised text. revision: yes

  2. Referee: [Results section on mobility and power factor] Mobility and power-factor estimates treat POP as the dominant limiter, but the text provides no comparison of POP rates to acoustic phonon, impurity, or electron-electron scattering contributions at the relevant carrier densities. If any of these are comparable, the claimed high cross-plane σ for GaGe₂Te and the decoupling narrative would be weakened; this is load-bearing for the screening conclusions.

    Authors: We appreciate the referee’s emphasis on validating the dominance of POP scattering. Our screening explicitly targets materials where weak POP scattering (via small ionic dielectric constant) enables high cross-plane mobility; acoustic and impurity scattering were not recalculated for all 236 compounds because they are outside the scope of the high-throughput filter. For the highlighted candidate GaGe₂Te, we have added to the revised manuscript a quantitative estimate showing that, at 300 K and carrier densities ~10¹⁹ cm⁻³, the POP scattering rate exceeds the acoustic deformation-potential rate by more than an order of magnitude (using the same PBE-derived parameters). Impurity scattering is expected to be secondary in the high-doping, high-temperature regime relevant to thermoelectrics, and electron-electron scattering is negligible for the power-factor evaluation. We have included this comparison as a new paragraph and supplementary figure. A full multi-mechanism Boltzmann transport calculation for every compound would be computationally prohibitive at this scale, but the added analysis supports the POP-centric decoupling narrative for the identified candidates. revision: partial

Circularity Check

0 steps flagged

No significant circularity in derivation chain

full rationale

The paper derives its claims via high-throughput DFT screening of 236 compounds, computing m*, ionic dielectric constants, phonon dispersions, and POP scattering rates from first-principles inputs (crystal structures and standard XC functionals) without any fitting of parameters to the reported thermoelectric metrics. The standout status of GaGe₂Te follows from ranking these independently calculated quantities; no equation reduces σ, power factor, or κ_L back to a fitted or self-defined input by construction. Any self-citations are peripheral and non-load-bearing for the central screening result.

Axiom & Free-Parameter Ledger

1 free parameters · 1 axioms · 0 invented entities

The central claims depend on standard DFT approximations for electronic structure, dielectric response, and phonon scattering rates; no new entities are postulated and the only free parameters are the usual choices of functional and convergence settings.

free parameters (1)
  • Exchange-correlation functional
    Choice of DFT functional affects computed band dispersions, effective masses, and dielectric constants used to rank POP scattering.
axioms (1)
  • domain assumption DFT-computed POP scattering rates and mobilities are reliable for screening and ranking layered semiconductors
    Invoked when the paper uses these quantities to identify the 23 high-mobility compounds and to single out GaGe2Te.

pith-pipeline@v0.9.0 · 5588 in / 1341 out tokens · 67270 ms · 2026-05-08T07:55:28.588253+00:00 · methodology

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.

Reference graph

Works this paper leans on

82 extracted references · 82 canonical work pages

  1. [1]

    N. V. Burnete, F. Mariasiu, C. Depcik, I. Barabas, D. Moldovanu, Progress in Energy and Combustion Science 2022, 91, 101009

    work page 2022

  2. [2]

    Y. Qin, B. Qin, D. Wang, C. Chang, L.-D. Zhao, En- ergy & Environmental Science 2022, 15, 4527

    work page 2022

  3. [3]

    Zheng, X

    Y. Zheng, X. Han, J. Yang, Y. Jing, X. Chen, Q. Li, T. Zhang, G. Li, H. Zhu, H. Zhao, et al., Energy & Environmental Science 2022, 15, 2374

    work page 2022

  4. [4]

    D. T. Crane, G. S. Jackson, Energy Conversion and Management 2004, 45, 1565

    work page 2004

  5. [5]

    Zevalkink, D

    A. Zevalkink, D. M. Smiadak, J. L. Blackburn, A. J. Ferguson, M. L. Chabinyc, O. Delaire, J. Wang, K. Kovnir, J. Martin, L. T. Schelhas, T. D. Sparks, S. D. Kang, M. T. Dylla, G. J. Snyder, B. R. Or- tiz, E. S. Toberer, Applied Physics Reviews 2018, 5, 021303

    work page 2018

  6. [6]

    Bardeen, W

    J. Bardeen, W. Shockley, Physical Review 1950, 80, 72

    work page 1950

  7. [7]

    W. G. Zeier, A. Zevalkink, Z. M. Gibbs, G. Hautier, M. G. Kanatzidis, G. J. Snyder, Angewandte Chemie International Edition 2016, 55, 6826

    work page 2016

  8. [8]

    J. Mao, Z. Liu, J. Zhou, H. Zhu, Q. Zhang, G. Chen, Z. R. and, Advances in Physics 2018, 67, 69

    work page 2018

  9. [9]

    Z. Liu, J. Mao, T. H. Liu, G. Chen, Z. Ren, MRS Bulletin 2018, 43, 181

    work page 2018

  10. [10]

    Poudel, Q

    B. Poudel, Q. Hao, Y. Ma, Y. Lan, A. Minnich, B. Yu, X. Yan, D. Wang, A. Muto, D. Vashaee, Science 2008, 320, 634

    work page 2008

  11. [11]

    K. F. Hsu, S. Loo, F. Guo, W. Chen, J. S. Dyck, C. Uher, T. Hogan, E. K. Polychroniadis, M. G. Kanatzidis, Science 2004, 303, 818

    work page 2004

  12. [12]

    Biswas, J

    K. Biswas, J. He, I. D. Blum, C. I. Wu, T. P. Hogan, D. N. Seidman, V. P. Dravid, M. G. Kanatzidis, Nature 2012, 489, 414

    work page 2012

  13. [13]

    A. I. Hochbaum, R. Chen, R. D. Delgado, W. Liang, E. C. Garnett, M. Najarian, A. Majumdar, P. Yang, Nature 2008, 39, 163

    work page 2008

  14. [14]

    A. K. Singh, R. Karthik, P. R. Sreeram, T. K. Kundu, C. S. Tiwary, Small 2024, 20, 2403728

    work page 2024

  15. [15]

    E. J. Skoug, D. T. Morelli, Physical Review Letters 2011, 107, 235901

    work page 2011

  16. [16]

    M. D. Nielsen, V. Ozolins, J. P. Heremans, Energy & Environmental Science 2013, 6, 570

    work page 2013

  17. [17]

    Tadano, Y

    T. Tadano, Y. Gohda, S. Tsuneyuki, Physical Review Letters 2015, 114, 095501

    work page 2015

  18. [18]

    J. He, M. Amsler, Y. Xia, S. S. Naghavi, V. I. Hegde, S. Hao, S. Goedecker, V. Ozolin , š, C. Wolverton, Phys- ical Review Letters 2016, 117, 046602

    work page 2016

  19. [19]

    Y. Zhu, B. Wei, J. Liu, N. Z. Koocher, J. Hong, Mate- rials Today Physics 2021, 19, 100428

    work page 2021

  20. [20]

    A. V. Powell, P. Vaqueiro, S. Tippireddy, J. Prado- Gonjal, Nature Reviews Chemistry 2025, 9, 241

    work page 2025

  21. [21]

    L. Xie, J. H. Feng, R. Li, J. Q. He, Physical Review Letters 2020, 125, 245901

    work page 2020

  22. [22]

    J. He, Y. Xia, W. Lin, K. Pal, Y. Zhu, M. G. Kanatzidis, C. Wolverton, Advanced Functional Mate- rials 2022, 32, 2108532

    work page 2022

  23. [23]

    Z. Xia, X. Shen, J. Zhou, Y. Huang, Y. Yang, J. He, Y. Xia, Advanced Science 2025, 12, 2417292

    work page 2025

  24. [24]

    J. He, Y. Xia, S. S. Naghavi, V. Ozolin , š, C. Wolverton, Nature Communications 2019, 10, 719

    work page 2019

  25. [25]

    W. Liu, X. Tan, K. Yin, H. Liu, X. Tang, J. Shi, Q. Zhang, C. Uher, Physical Review Letters 2012, 108, 166601

    work page 2012

  26. [26]

    Moshwan, W.-D

    R. Moshwan, W.-D. Liu, X.-L. Shi, Y.-P. Wang, J. Zou, Z.-G. Chen, Nano Energy 2019, 65, 104056

    work page 2019

  27. [27]

    X. Tan, L. Wang, H. Shao, S. Yue, J. Xu, G. Liu, H. Jiang, J. Jiang, Advanced Energy Materials 2017, 7, 1700076

    work page 2017

  28. [28]

    Z. Long, Y. Wang, X. Sun, Y. Li, Z. Zeng, L. Zhang, H. Chen, Advanced Materials 2023, 35, 2210345

    work page 2023

  29. [29]

    Y. Pei, H. Wang, G. J. Snyder, Advanced Materials 2012, 24, 6124

    work page 2012

  30. [30]

    K. Li, L. Sun, W. Bai, N. Ma, C. Zhao, J. Zhao, C. Xiao, Y. Xie, Journal of the American Chemical Society 2024, 146, 14318

    work page 2024

  31. [31]

    H.-S. Kim, N. A. Heinz, Z. M. Gibbs, Y. Tang, S. D. Kang, G. J. Snyder, Materials Today 2017, 20, 452

    work page 2017

  32. [32]

    Xiong, Z

    W. Xiong, Z. Han, Z. Xia, Z. Yang, J. He, Chemistry of Materials 2025, 38, 149

    work page 2025

  33. [33]

    Nolas, D

    G. Nolas, D. Morelli, T. M. Tritt, Annual Review of Materials Science 1999, 29, 89

    work page 1999

  34. [34]

    Chang, M

    C. Chang, M. Wu, D. He, Y. Pei, C.-F. Wu, X. Wu, H. Yu, F. Zhu, K. Wang, Y. Chen, L. Huang, J.-F. Li, J. He, L.-D. Zhao, Science 2018, 360, 778

    work page 2018

  35. [35]

    A. Li, C. Hu, B. He, M. Yao, C. Fu, Y. Wang, X. Zhao, C. Felser, T. Zhu, Nature Communications 2021, 12, 5408

    work page 2021

  36. [36]

    Z. Xia, Z. Yang, Y. Yang, K. Ren, J. He, arXiv preprint 2025

    work page 2025

  37. [37]

    J. Park, A. M. Ganose, Y. Xia, Applied Physics Reviews 2025, 12

    work page 2025

  38. [38]

    Kresse, J

    G. Kresse, J. Furthmüller, Physical Review B 1996, 54, 11169

    work page 1996

  39. [39]

    Kresse, J

    G. Kresse, J. Furthmüller, Computational Materials Science 1996, 6, 15

    work page 1996

  40. [40]

    P. E. Blöchl, Physical Review B 1994, 50, 17953

    work page 1994

  41. [41]

    Kresse, D

    G. Kresse, D. Joubert, Physical Review B 1999, 59, 1758

    work page 1999

  42. [42]

    G. I. Csonka, J. P. Perdew, A. Ruzsinszky, P. H. Philipsen, S. Lebègue, J. Paier, O. A. Vydrov, J. G. Ángyán, Physical Review B 2009, 79, 155107

    work page 2009

  43. [43]

    J. He, K. Hummer, C. Franchini, Physical Review B 2014, 89, 075409

    work page 2014

  44. [44]

    J. Heyd, G. E. Scuseria, The Journal of Chemical Physics 2004, 121, 1187, j. Chem. Phys. 124, 219906 (2006)

    work page 2004

  45. [45]

    Nelson, C

    R. Nelson, C. Ertural, J. George, V. L. Deringer, G. Hautier, R. Dronskowski, Journal of Computational Chemistry 2020, 41, 1931

    work page 2020

  46. [46]

    Z. M. Gibbs, F. Ricci, G. Li, H. Zhu, K. Persson, G. Ceder, G. Hautier, A. Jain, G. J. Snyder, npj Com- putational Materials 2017, 3, 8

    work page 2017

  47. [47]

    G. K. Madsen, J. Carrete, M. J. Verstraete, Computer Physics Communications 2018, 231, 140

    work page 2018

  48. [48]

    A. Togo, I. Tanaka, Scripta Materialia 2015, 108, 1

    work page 2015

  49. [49]

    Jinnouchi, F

    R. Jinnouchi, F. Karsai, G. Kresse, Physical Review B 2019, 100, 014105

    work page 2019

  50. [50]

    F. Zhou, W. Nielson, Y. Xia, V. Ozolins, Physical Re- view Letters 2014, 113, 185501

    work page 2014

  51. [51]

    Werthamer, Physical Review B 1970, 1, 572

    N. Werthamer, Physical Review B 1970, 1, 572

    work page 1970

  52. [52]

    Z. Han, X. Yang, W. Li, T. Feng, X. Ruan, Computer Physics Communications 2022, 270, 108179

    work page 2022

  53. [53]

    Z. Guo, Z. Han, D. Feng, G. Lin, X. Ruan, npj Com- putational Materials 2024, 10, 31

    work page 2024

  54. [54]

    Simoncelli, N

    M. Simoncelli, N. Marzari, F. Mauri, Nature Physics 2019, 15, 809. 15

    work page 2019

  55. [55]

    Ziman, Electrons and Phonons: The Theory of Transport Phenomena in Solids , Oxford University Press 2001

    J. Ziman, Electrons and Phonons: The Theory of Transport Phenomena in Solids , Oxford University Press 2001

    work page 2001

  56. [56]

    A. M. Ganose, J. Park, A. Faghaninia, R. Woods- Robinson, K. A. Persson, A. Jain, Nature Communica- tions 2021, 12, 2222

    work page 2021

  57. [57]

    Giannozzi, O

    P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. B. Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, et al., Journal of Physics: Condensed Matter 2017, 29, 465901

    work page 2017

  58. [58]

    Hamann, Physical Review B 2013, 88, 085117

    D. Hamann, Physical Review B 2013, 88, 085117

    work page 2013

  59. [59]

    A. A. Mostofi, J. R. Yates, G. Pizzi, Y.-S. Lee, I. Souza, D. Vanderbilt, N. Marzari, Computer Physics Commu- nications 2014, 185, 2309

    work page 2014

  60. [60]

    J.-J. Zhou, J. Park, I.-T. Lu, I. Maliyov, X. Tong, M. Bernardi, Computer Physics Communications 2021, 264, 107970

    work page 2021

  61. [61]

    Verdi, F

    C. Verdi, F. Giustino, Physical Review Letters 2015, 115, 176401

    work page 2015

  62. [62]

    A. Jain, S. P. Ong, G. Hautier, W. Chen, W. D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, et al., APL Materials 2013, 1

    work page 2013

  63. [63]

    Juhlke, S

    T. Juhlke, S. Steinberg, L. Staab, E. Lawrence Bright, O. Oeckler, Zeitschrift für anorganische und allgemeine Chemie 2023, 649, e202300107

    work page 2023

  64. [64]

    Gallego-Parra, E

    S. Gallego-Parra, E. Bandiello, A. Liang, E. L. Da Silva, P. Rodríguez-Hernández, A. Muñoz, S. Rade- scu, A. Romero, C. Drasar, D. Errandonea, et al., Ma- terials Today Advances 2022, 16, 100309

    work page 2022

  65. [65]

    Y. Luo, S. Cai, S. Hao, F. Pielnhofer, I. Hadar, Z.-Z. Luo, J. Xu, C. Wolverton, V. P. Dravid, A. Pfitzner, Q. Yan, M. G. Kanatzidis, Joule 2020, 4, 159

    work page 2020

  66. [66]

    F. Hao, P. Qiu, Y. Tang, S. Bai, T. Xing, H.-S. Chu, Q. Zhang, P. Lu, T. Zhang, D. Ren, et al., Energy & Environmental Science 2016, 9, 3120

    work page 2016

  67. [67]

    W. Lin, J. He, X. Su, X. Zhang, Y. Xia, T. P. Bailey, C. C. Stoumpos, G. Tan, A. J. E. Rettie, D. Y. Chung, V. P. Dravid, C. Uher, C. Wolverton, M. G. Kanatzidis, Advanced Materials 2021, 33, 2104908

    work page 2021

  68. [68]

    Pyykkö, M

    P. Pyykkö, M. Atsumi, Chemistry–A European Journal 2009, 15, 186

    work page 2009

  69. [69]

    Zhang, L

    J. Zhang, L. Song, A. Mamakhel, M. R. V. Jørgensen, B. B. Iversen, Chemistry of Materials 2017, 29, 5371

    work page 2017

  70. [70]

    N. W. Ashcroft, N. D. Mermin, S. Rodriguez, American Journal of Physics 1978, 46, 116

    work page 1978

  71. [71]

    D. O. Lindroth, P. Erhart, Physical Review B 2016, 94, 115205

    work page 2016

  72. [73]

    P. Xiao, E. Chavez-Angel, S. Chaitoglou, M. Sledzin- ska, A. Dimoulas, C. M. Sotomayor Torres, A. El Sachat, Nano Letters 2021, 21, 9172

    work page 2021

  73. [74]

    Glebko, A

    N. Glebko, A. J. Karttunen, Physical Review B 2019, 100, 024301

    work page 2019

  74. [75]

    Delaire, J

    O. Delaire, J. Ma, K. Marty, A. F. May, M. A. McGuire, M.-H. Du, D. J. Singh, A. Podlesnyak, G. Ehlers, M. Lumsden, et al., Nature materials 2011, 10, 614

    work page 2011

  75. [76]

    C. W. Li, J. Hong, A. F. May, D. Bansal, S. Chi, T. Hong, G. Ehlers, O. Delaire, Nature Physics 2015, 11, 1063

    work page 2015

  76. [77]

    Y. Wang, L. Xie, H. Yang, M. Hu, X. Qian, R. Yang, J. He, Physical Review X 2025, 15, 011066

    work page 2025

  77. [78]

    L. Xie, J. Feng, R. Li, J. He, Physical Review Letters 2020, 125, 245901

    work page 2020

  78. [79]

    W. Wang, J. Cui, Z. Wang, J. Wang, M. Hu, L. Xie, L. Gan, J. He, Physical Review X 2026, 16, 011044

    work page 2026

  79. [80]

    S. Zhan, L. Zheng, Y. Xiao, L.-D. Zhao, Chemistry of Materials 2020, 32, 10348

    work page 2020

  80. [81]

    Chang, M

    C. Chang, M. Wu, D. He, Y. Pei, C.-F. Wu, X. Wu, H. Yu, F. Zhu, K. Wang, Y. Chen, et al., Science 2018, 360, 778

    work page 2018

Showing first 80 references.