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Electronic and optical properties of computationally predicted Na-K-Sb crystals

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Pith's one-line read Two computationally predicted Na-K-Sb phases are calculated to be suitable photocathodes.

desk verdict First many-body characterization of two predicted Na-K-Sb polymorphs, but a numerical inconsistency in the NaK2Sb gap/BSE values makes the central claim unreliable as written. read the letter →

arxiv 2411.13330 v1 pith:MIFPLBDJ submitted 2024-11-20 cond-mat.mtrl-sci

Chung Xu , Richard Schier , Caterina Cocchi This is my paper · ORCID
classification cond-mat.mtrl-sci
keywords photocathodesmulti-alkaliantimonidesNa-K-SbGWapproximationBethe-Salpeterequationexcitonsdensityfunctionaltheorynear-infraredabsorption
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

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

The reading

This paper sets out to show that two computationally predicted sodium-potassium-antimonide phases, cubic NaK$_2$Sb and hexagonal Na$_2$KSb, have the electronic and optical properties needed for photocathodes. Both are indirect-gap semiconductors with fundamental gaps of $0.81$ eV and $0.70$ eV that sit very close to the direct gap at $\Gamma$, and both absorb strongly in the near-infrared with exciton binding energies of roughly $50$ to $100$ meV. Because these crystals are grown as polycrystalline films that often contain multiple phases, establishing that these polymorphs are not optically harmful matters for interpreting and improving photocathode performance. The paper concludes that if such phases appear in samples, their presence should not be detrimental.

What carries the argument

The argument is carried by a density-functional-theory plus many-body-perturbation-theory workflow: PBEsol DFT produces the ground-state band structure, the $G_0W_0$ approximation supplies quasiparticle corrections that raise the gap by about $0.43$ eV in both crystals, and the Bethe-Salpeter equation (BSE) yields the optical absorption spectrum and exciton binding energies. The central objects are the quasiparticle band structures, the imaginary part of the macroscopic dielectric function with and without excitons, and the exciton weights that map each absorption peak onto specific transitions between Sb $p$-dominated valence states and Sb-Na $s$-hybridized conduction states. Comparison with earlier same-level-of-theory results for the experimentally known phases (cubic Na$_2$KSb and hexagonal NaK$_2$Sb) anchors the prediction: the predicted polymorphs have smaller gaps, lower absorption onsets, and weaker exciton binding.

What would settle it

Synthesize Na-K-Sb films under standard co-deposition conditions and look for an infrared absorption onset near $0.6$ to $0.7$ eV and for diffraction signatures of cubic NaK$_2$Sb or hexagonal Na$_2$KSb; their absence would undermine the prediction. A cheaper falsifier is a phonon calculation: imaginary frequencies in the phonon dispersion of either structure would show it is not even metastable.

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Extended reading notes

Core claim

The central claim is that cubic NaK$_2$Sb and hexagonal Na$_2$KSb, two polymorphs taken from the Open Quantum Materials Database, are viable photocathode candidates. At the $G_0W_0$ level, NaK$_2$Sb has an indirect fundamental gap of $0.81$ eV and Na$_2$KSb of $0.70$ eV, with the conduction-band minimum at $\Gamma$ and the valence-band maximum at $L$ (NaK$_2$Sb) or $M$ (Na$_2$KSb), so the indirect and direct gaps at $\Gamma$ are nearly equal. Solving the Bethe-Salpeter equation on top of the quasiparticle band structure gives optical absorption dominated by near-infrared peaks starting around $0.64$ eV, with exciton binding energies of $50$ to $100$ meV and no strong excitonic reshaping of the lowest-energy features. The paper argues that these characteristics align with the requirements for efficient vacuum electron sources and that the presence of these phases in polycrystalline samples would not degrade photocathode performance.

Load-bearing premise

The load-bearing premise is that the two OQMD structures are realizable metastable phases that can actually form within polycrystalline Na-K-Sb samples; if they cannot be synthesized or do not nucleate under deposition conditions, the paper's applied conclusion loses its object.

Editorial extensions

If this is right

  • If the predictions hold, cubic NaK$_2$Sb and hexagonal Na$_2$KSb should be considered alongside the known phases when modeling photoemission from Na-K-Sb photocathodes.
  • The near-infrared absorption onset near $0.6$ eV means these polymorphs would respond to infrared drive lasers, supporting the push toward infrared-operated electron sources.
  • Exciton binding energies of only $50$ to $100$ meV imply that photoelectrons come from weakly bound excitations, favorable for efficient room-temperature photoemission.
  • In both polymorphs the lowest-energy excitation is optically active, unlike in hexagonal NaK$_2$Sb where the first excitation is dark, so these phases add allowed transitions at the band edge.
  • The band character is essentially the same as in the known phases (Sb $p$ valence, mixed Sb-Na $s$ conduction), indicating that the electronic fingerprint of Na-K-Sb films is robust to polytypism.

Reading between the lines

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

  • A natural test of the metastability premise is to compute phonon dispersion curves for both phases; imaginary phonon modes would directly contradict the 'realizable polymorph' assumption.
  • One could extend the paper's claim by estimating the photoemission threshold and quantum efficiency from the computed dielectric functions, which the authors do not do.
  • Since the predicted polymorphs have markedly smaller gaps than the known phases, their presence should shift the measured absorption edge to lower energy; growing Na-K-Sb films and measuring the infrared onset would be an experimental check.
  • The bulk OQMD structures ignore surface and interface effects relevant to thin-film growth, so surface calculations would be a natural follow-up to strengthen the photocathode conclusion.
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Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Referee Report

3 major / 5 minor

Summary. The paper presents first-principles calculations (DFT-PBEsol, G0W0, and BSE) of two computationally predicted Na-K-Sb polymorphs: cubic NaK2Sb and hexagonal Na2KSb. The authors find that both crystals have indirect fundamental gaps (0.81 eV for NaK2Sb, 0.70 eV for Na2KSb) with the CBM at Γ and the VBM at L/M, respectively, and that the direct gap at Γ is only slightly larger. Optical spectra from BSE show near-infrared absorption onsets at 0.64 eV in both materials, with exciton binding energies of about 50–100 meV. On this basis, the authors argue that these phases are suitable photocathode materials and that their presence in polycrystalline samples would not be detrimental.

Significance. If the reported values are correct, the paper provides useful quantitative predictions for an emerging photocathode material class, complementing prior studies of the experimentally known phases. The use of all-electron G0W0+BSE is state-of-the-art, and the data are openly available, which strengthens reproducibility. The main significance lies in the prediction of near-infrared response with low exciton binding energies, which is relevant for accelerator applications. However, an internal inconsistency in the NaK2Sb numbers and the lack of stability and convergence analysis currently undermine confidence in the quantitative conclusions.

major comments (3)
  1. [§IV B and §IV C] For cubic NaK2Sb, the reported data are internally inconsistent. §IV B states a G0W0 fundamental (indirect) gap of 0.81 eV with the VBM at L and the CBM at Γ. §IV C reports the first bright BSE excitation at 0.64 eV with a binding energy of 65 meV, arising from vertical transitions between the topmost valence states at Γ and the CBm. These numbers imply a quasiparticle vertical transition at Γ of 0.64 eV + 0.065 eV = 0.705 eV, which is smaller than the claimed fundamental gap of 0.81 eV. Because the CBM is at Γ, the direct Γ transition provides an upper bound on the fundamental gap; a 0.705 eV direct gap would place the VBM at (or very near) Γ and make the fundamental gap direct, contradicting the stated VBM-at-L character. At least one of the three reported values (gap, excitation energy, binding energy) is incorrect or mislabeled. This discrepancy is load-bearing because the abstract and conclusions rest on these precise near-infrared onset values and on the indirect-gap characterization.
  2. [§V and §IV A] The conclusion that the presence of cubic NaK2Sb and hexagonal Na2KSb in polycrystalline samples 'is not detrimental' depends on the assumption that these computationally predicted phases are actually realizable as metastable polymorphs under synthesis conditions. The paper provides no thermodynamic or kinetic evidence for their viability; §IV A only reports the OQMD structure parameters, and the stability analysis of related multi-alkali antimonides in Ref. [30] is not extended to these polymorphs. Without such evidence (e.g., formation energies relative to the experimentally known phases, phonon calculations, or nucleation arguments), the applied conclusion is unsupported. The authors should either provide a stability analysis or soften the conclusion to a conditional statement.
  3. [§III] No convergence tests are presented for the G0W0 and BSE calculations. The quantitative claims (fundamental gaps of 0.81 and 0.70 eV, exciton binding energies of 50–100 meV) are sensitive to the k-mesh, the number of empty states, and the BSE transition space (3 valence/9 conduction bands for NaK2Sb; 6/12 for Na2KSb). In particular, the G0W0 self-energy is computed via analytic continuation, an approximation whose accuracy should be benchmarked. The authors should demonstrate convergence of the reported quantities with respect to these parameters, or at least quantify the expected uncertainty, before the meV-level numbers are taken at face value.
minor comments (5)
  1. [§IV B] There is a typo: 'band strcturess' should be 'band structures'.
  2. [§IV C] In the description of the hexagonal Na2KSb spectrum, it would be helpful to explicitly state that the out-of-plane component is shown in Fig. 5b and the in-plane component in Fig. 5a, to avoid ambiguity.
  3. [§III] A compact summary table comparing the computational parameters with those of Ref. [25] would make the claimed overlap more transparent.
  4. [§IV B] The paper does not discuss the possible influence of spin-orbit coupling on the Sb p-derived valence bands; given the meV-level quantitative claims, the authors should at least justify its neglect.
  5. [§V] The sentence 'we are confident that this work may stimulate research in this direction' is informal; consider a more neutral formulation.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: all central quantities are direct outputs of parameter-free first-principles calculations; self-citations are comparative, not load-bearing.

full rationale

The paper's central claims—indirect fundamental gaps of 0.81 eV for cubic NaK2Sb and 0.70 eV for hexagonal Na2KSb, optical spectra from BSE, and exciton binding energies of 50–100 meV—are computed directly from DFT, G0W0, and BSE equations (Eqs. 1–10) with stated computational parameters (Section III). No parameter is fitted to the target quantities, and no equation defines the predicted gaps or optical peaks in terms of the conclusions. The structures are taken from the external OQMD database, not from the paper's own outputs. Self-citations, notably Ref. [25], are used for comparison of the experimentally known polymorphs and for matching computational settings, but the new polymorphs' results are not derived from or constrained by those prior values. The concluding statement that the predicted phases, if present, are not detrimental is an interpretive extrapolation explicitly qualified by 'While the existence of these compounds has not been experimentally proven yet,' which is a limitation rather than a circular step. The reviewer-flagged internal numerical inconsistency for NaK2Sb (0.81 eV indirect gap versus a 0.64 eV BSE peak plus 65 meV binding energy, implying a 0.705 eV direct transition at Gamma) is a potential correctness or reporting error, not a circularity: none of these numbers is defined in terms of another, and all are independent computational outputs. Because the derivation chain is self-contained and externally checkable, the appropriate circularity score is 0.

Assumptions & free parameters 0 free parameters · 4 assumptions · 0 invented entities

No free parameters are fitted to experimental data. The central claim rests on standard electronic-structure approximations and on the assumption that the OQMD-predicted polymorphs are realizable phases relevant to real samples. No new physical entities are introduced.

assumptions (4)
  • domain assumption DFT with PBEsol followed by G0W0 yields accurate quasiparticle band gaps for multi-alkali antimonides.
    The paper relies on this standard accuracy assumption without experimental band gaps for these polymorphs; the same level of theory was used in Ref. [25] for the stable phases.
  • domain assumption The BSE transition space and Tamm-Dancoff approximation capture the relevant excitonic features.
    Only 3 valence and 9 conduction bands (cubic) or 6 valence and 12 conduction bands (hexagonal) are included, and the Tamm-Dancoff approximation is applied; convergence is not demonstrated.
  • domain assumption The OQMD-provided structures are physically relevant, possibly metastable, polymorphs that can occur in samples.
    The structures come from the Open Quantum Materials Database and have not been experimentally synthesized; the applied photocathode conclusion depends on this assumption.
  • domain assumption Ideal bulk crystals without surfaces, defects, or grain boundaries represent photocathode behavior.
    The conclusion about performance in polycrystalline samples is drawn from perfect-crystal calculations; real photocathodes contain surfaces, defects, and stoichiometric variations.

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Cite this review

Pith. "Pith review of Electronic and optical properties of computationally predicted Na-K-Sb crystals." pith.science (2026). https://pith.science/paper/MIFPLBDJ

@misc{pith2026241113330,
  author       = {Pith},
  title        = {Pith review of: Electronic and optical properties of computationally predicted Na-K-Sb crystals},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/MIFPLBDJ}},
  note         = {Machine review of arXiv:2411.13330}
}
abstract

Thanks to their favorable electronic and optical properties, sodium-potassium-antimonides are an emerging class of crystals used as photocathodes in particle accelerators. The persisting challenges related to the synthesis and characterization of these materials demand support from theory and make the study of computationally predicted polymorphs particularly relevant to identifying the structure and composition of the samples. Using first-principles methods based on density-functional theory and many-body perturbation theory, the electronic and optical properties of cubic NaK$_{2}$Sb and hexagonal Na$_{2}$KSb are studied. Both systems, most commonly found in the hexagonal and cubic phase, respectively, exhibit an indirect fundamental gap that is energetically very close to the direct band gap at $\Gamma$ of magnitude 0.81 eV for NaK$_{2}$Sb and 0.70 eV for Na$_{2}$KSb. In the band structure of both materials, Sb $p$-states dominate the valence region with minor contributions from the alkali $p$-states, while the alkali $s$-states mainly contribute at lower energies. The optical spectra of both crystals are not subject to sizeable excitonic effects, except for a redshift of the excitation energies of the 50-100 meV and some redistribution of the oscillator strength beyond the lowest-energy peak in the near-infrared region. Our results indicate that computationally predicted cubic NaK$_{2}$Sb and hexagonal Na$_{2}$KSb have favorable characteristics as photocathodes and, as such, their presence in polycrystalline samples is not detrimental for these applications.

Figures

Figures reproduced from arXiv: 2411.13330 by the authors.

Figure 1
Figure 1. Visualisation of a) cubic NaK2Sb and b) hexagonal Na2KSb in their primitive unit cells. K atoms are depicted in purple, Sb atoms in bronze, and Na atoms in gold. Graphs produced with VESTA [68]. The structural parameters of the materials investi￾gated in this work, namely cubic NaK2Sb and hexagonal Na2KSb, are available from the Open Quantum Mate￾rials Database [69]. NaK2Sb has a face-centred cubic Bravais lattice w… view at source ↗
Figure 3
Figure 3. QP-corrected band-structure plots with the atom-projected character of the valence and conduction bands [PITH_FULL_IMAGE:figures/full_fig_p005_3.png] view at source ↗
Figure 4
Figure 4. QP-corrected band-structure plots with the atom-projected character of the valence and conduction bands [PITH_FULL_IMAGE:figures/full_fig_p006_4.png] view at source ↗
Figures from the paper (2 more)
Figure 5
Figure 5. Figure 5: Optical absorption spectra of hexagonal Na2KSb, including a) the in-plane and b) out-of-plane components of the imaginary part of the dielectric function, see schemes in the insets, and c) cubic NaK2Sb sketched in the insets. Spectra including excitonic effects as comp…
Figure 6
Figure 6. Figure 6: Exciton weights for selected excitations of a) hexagonal Na [PITH_FULL_IMAGE:figures/full_fig_p008_6.png]

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Works this paper leans on

70 extracted references · 59 canonical work pages

  1. [25]

    Amador, H.-D

    R. Amador, H.-D. Saßnick, and C. Cocchi, Electronic structure and optical properties of na2ksb and nak2sb from first-principles many-body theory, J. Phys. Con- dens. Matter. 33, 365502 (2021)

    work page 2021

  2. [30]

    Santana-Andreo, H.-D

    J. Santana-Andreo, H.-D. Saßnick, and C. Cocchi, Ther- modynamic stability and vibrational properties of multi- alkali antimonides, J. Phys. Mater. 7, 035004 (2024)

    work page 2024

  3. [1]

    H. Xie, I. Ben-Zvi, T. Rao, T. Xin, and E. Wang, Exper- imental measurements and theoretical model of the cryo- genic performance of bialkali photocathode and charac- terization with monte carlo simulation, Phys. Rev. Accel. Beams 19, 103401 (2016)

    work page 2016

  4. [2]

    Hirano, M

    Y. Hirano, M. Nitta, N. Inadama, F. Nishikido, E. Yoshida, H. Murayama, and T. Yamaya, Performance evaluation of a depth-of-interaction detector by use of position-sensitive PMT with a super-bialkali photocath- ode, Radiol. Phys. Technol. 7, 57 (2013)

    work page 2013

  5. [3]

    Motta and S

    D. Motta and S. Sch¨ onert, Optical properties of bial- kali photocathodes, Nucl. Instrum. Methods Phys. Res. A 539, 217 (2005)

    work page 2005

  6. [4]

    Nakamura, Y

    K. Nakamura, Y. Hamana, Y. Ishigami, and T. Matsui, Latest bialkali photocathode with ultra high sensitivity, Nucl. Instrum. Methods Phys. Res. A 623, 276 (2010), 1st International Conference on Technology and Instru- mentation in Particle Physics

    work page 2010

  7. [5]

    Hernandez-Garcia, P

    C. Hernandez-Garcia, P. G. O’Shea, and M. L. Stutz- man, Electron sources for accelerators, Phys. Today 61, 44 (2008), https://pubs.aip.org/physicstoday/article- pdf/61/2/44/8318527/44 1 online.pdf

    work page 2008

  8. [6]

    Rozhkov, V

    S. Rozhkov, V. Bakin, V. Rusetsky, D. Kustov, V. Golyashov, A. Demin, H. Scheibler, V. Alperovich, and O. Tereshchenko, na 2KSb/csxSb interface engineer- ing for high-efficiency photocathodes, Phys. Rev. Appl. 22, 024008 (2024)

    work page 2024

Show all 70 references
  1. [7]

    M. A. H. Schmeißer, S. Mistry, H. Kirschner, S. Schu- bert, A. Jankowiak, T. Kamps, and J. K¨ uhn, Towards the operation of cs-k-sb photocathodes in superconducting rf photoinjectors, Phys. Rev. Accel. Beams 21, 113401 (2018)

    2018

  2. [8]

    S. K. Mohanty, M. Krasilnikov, A. Oppelt, F. Stephan, D. Sertore, L. Monaco, C. Pagani, and W. Hillert, Devel- opment and characterization of multi-alkali antimonide photocathodes for high-brightness rf photoinjectors, Mi- cromachines 14, 1182 (2023)

    2023

  3. [9]

    Cultrera, C

    L. Cultrera, C. Gulliford, A. Bartnik, H. Lee, and I. Bazarov, Ultra low emittance electron beams from multi-alkali antimonide photocathode oper- ated with infrared light, Appl. Phys. Lett. 108, 134105 (2016), https://pubs.aip.org/aip/apl/article- pdf/doi/10.1063/1.4945091/144...

    2016 doi

  4. [10]

    V. S. Rusetsky, V. A. Golyashov, S. V. Eremeev, D. A. Kustov, I. P. Rusinov, T. S. Shamirzaev, A. V. Mironov, A. Y. Demin, and O. E. Tereshchenko, New spin- polarized electron source based on alkali antimonide pho- tocathode, Phys. Rev. Lett. 129, 166802 (2022)

    2022

  5. [11]

    Musumeci, J

    P. Musumeci, J. Giner Navarro, J. Rosenzweig, L. Cul- trera, I. Bazarov, J. Maxson, S. Karkare, and H. Pad- more, Advances in bright electron sources, Nucl. In- strum. Methods Phys. Res. A 907, 209 (2018), advances in Instrumentation and Experimental Methods (Special Issue in ...

    2018

  6. [12]

    Matejcek, K

    C. Matejcek, K. Aulenbacher, and S. Friederich, Low Energy Beam Transport System for MESA, in Proc. IPAC’19 (JACoW Publishing, Geneva, Switzerland,

  7. [13]

    X. J. Wang, M. Babzien, R. Malone, and Z. Wu, Mg Cathode and Its Thermal Emittance, inProc. LINAC’02, Linear Accelerator Conference No. 21 (JACoW Publish- ing, Geneva, Switzerland, 2002) pp. 142–144

    2002

  8. [14]

    S. Kong, J. Kinross-Wright, D. Nguyen, and R. Sheffield, Photocathodes for free electron lasers, Nucl. In- strum. Methods Phys. Res. A 358, 272 (1995)

    1995

  9. [15]

    Syms, Advances in electronics and electron physics (1969) pp

    C. Syms, Advances in electronics and electron physics (1969) pp. 399–407

    1969

  10. [16]

    Chanlek, J

    N. Chanlek, J. D. Herbert, R. M. Jones, L. B. Jones, K. J. Middleman, and B. L. Militsyn, High stability of negative electron affinity gallium arsenide photocathodes activated with Cs and NF3, J. Phys. D48, 375102 (2015)

    2015

  11. [17]

    V. G. Debur, G. M. Beskin, S. V. Karpov, V. L. Plokhot- nichenko, A. S. Terekhov, S. S. Kosolobov, and G. E. Shaibler, High temporal resolution coordinate-sensitive detector with gallium-arsenide photocathode, Astrophys. Bull. 64, 386 (2009)

    2009

  12. [18]

    G. Chen, L. Spentzouris, C. Jing, M. Conde, G. Ha, W. Liu, J. Power, E. Wisniewski, A. V. Sumant, S. Antipov, E. Gomez, K. K. Kovi, and J. Shao, Demonstration of nitrogen-incorporated ultrananocrystalline diamond photocathodes in a RF gun environment, Appl. Phys. Lett. 117, 17...

    2020 doi

  13. [19]

    Guo, Electronic structures and elastic properties of X3Sb (X = Li, K, Cs) from the first-principles calcula- tions, Mater

    S.-D. Guo, Electronic structures and elastic properties of X3Sb (X = Li, K, Cs) from the first-principles calcula- tions, Mater. Res. Express 1, 015906 (14)

  14. [20]

    Kalarasse, B

    L. Kalarasse, B. Bennecer, F. Kalarasse, and S. Djeroud, Pressure effect on the electronic and optical properties of the alkali antimonide semiconductors cs3sb, kcs2sb, csk2sb and k3sb: Ab initio study, J. Phys. Chem. Solids 71, 1732 (2010)

    2010

  15. [21]

    Cocchi, S

    C. Cocchi, S. Mistry, M. Schmeißer, J. K¨ uhn, and T. Kamps, First-principles many-body study of the elec- tronic and optical properties of csk2sb, a semiconducting material for ultra-bright electron sources, J. Phys. Con- dens. Matter. 31, 014002 (2018)

    2018

  16. [22]

    Cocchi, S

    C. Cocchi, S. Mistry, M. Schmeißer, R. Amador, J. K¨ uhn, and T. Kamps, Electronic structure and core electron fingerprints of caesium-based multi-alkali antimonides for ultra-bright electron sources, Sci. Rep. 9, 18276 (2019)

    2019

  17. [23]

    Cocchi, X-ray absorption fingerprints from cs atoms in cs3sb, Phys

    C. Cocchi, X-ray absorption fingerprints from cs atoms in cs3sb, Phys. Status Solidi (RRL) 14, 2000194 (2020)

    2020

  18. [24]

    E. R. Antoniuk, Y. Yue, Y. Zhou, P. Schindler, W. A. Schroeder, B. Dunham, P. Pianetta, T. Vecchione, and E. J. Reed, Generalizable density functional theory based photoemission model for the accelerated develop- ment of photocathodes and other photoemissive devices, Phys. Rev...

    2020

  19. [26]

    Schier, H.-D

    R. Schier, H.-D. Saßnick, and C. Cocchi, Stability and electronic properties of csk 2 sb surface facets, Phys. Rev. Materials 6, 125001 (2022)

    2022

  20. [27]

    Schier, D

    R. Schier, D. Guo, H.-D. Saßnick, and C. Cocchi, Sta- bility and electronic properties of k-sb and na-sb bi- nary crystals from high-throughput ab initio calculations, Adv. Theory Simul. , 2400680 (2024)

    2024

  21. [28]

    Wu and A

    R. Wu and A. M. Ganose, Relativistic electronic structure and photovoltaic performance of k 2 cssb, 11 J. Mater. Chem. A 11, 21636 (2023)

    2023

  22. [29]

    Sharma, M

    G. Sharma, M. Sajjad, and N. Singh, Impressive elec- tronic and thermal transports in csk2sb: A thermo- electric perspective, ACS Appl. Energy Mater. 6, 11179 (2023), https://doi.org/10.1021/acsaem.3c02024

    2023 doi

  23. [31]

    Nathan and C

    R. Nathan and C. H. B. Mee, Photoelectric and related properties of the Potassium—Antimony—Caesium pho- tocathode, Int. J. Electron. 23, 349 (1967)

    1967

  24. [32]

    Ghosh and B

    C. Ghosh and B. P. Varma, Preparation and study of properties of a few alkali antimonide photocathodes, J. Appl. Phys. 49, 4549 (1978)

    1978

  25. [33]

    A. H. Sommer, New photoemissive cathodes of high sen- sitivity, Rev. Sci. Instrum. 26, 725 (1955)

    1955

  26. [34]

    D. G. Fisher, A. F. McDonie, and A. H. Som- mer, Band-bending effects in Na2KSb and K2CsSb photocathodes, J. Appl. Phys. 45, 487 (1974), https://pubs.aip.org/aip/jap/article- pdf/45/1/487/18366213/487 1 online.pdf

    1974

  27. [35]

    Monaco and D

    L. Monaco and D. Sertore, Review of recent photocath- ode advancements, Proceedings of FEL2022 (2022)

    2022

  28. [36]

    Erjavec, Alkali vapour pressure variations during na2ksb(cs) photocathode synthesis, Vacuum 45, 617 (1994)

    B. Erjavec, Alkali vapour pressure variations during na2ksb(cs) photocathode synthesis, Vacuum 45, 617 (1994)

    1994

  29. [37]

    Maxson, L

    J. Maxson, L. Cultrera, C. Gulliford, and I. Bazarov, Measurement of the tradeoff between intrinsic emit- tance and quantum efficiency from a NaKSb pho- tocathode near threshold, Appl. Phys. Lett. 106, 234102 (2015), https://pubs.aip.org/aip/apl/article- pdf/doi/10.1063/1.4922...

    2015 doi

  30. [38]

    Galdi, J

    A. Galdi, J. Balajka, W. J. I. DeBenedetti, L. Cul- trera, I. V. Bazarov, M. A. Hines, and J. M. Max- son, Reduction of surface roughness emittance of Cs3Sb photocathodes grown via codeposition on single crystal substrates, Appl. Phys. Lett. 118, 244101 (2021), https://pubs.ai...

    2021 doi

  31. [39]

    J. Xie, M. Demarteau, R. Wagner, S. Schubert, M. Gaowei, K. Attenkofer, J. Walsh, J. Smedley, J. Wong, J. Feng, H. Padmore, M. Ruiz-Oses, Z. Ding, X. Liang, E. Muller, and I. Ben-Zvi, Synchrotron x-ray study of a low roughness and high efficiency k2cssb pho- tocathode during f...

    2017

  32. [40]

    Cultrera, J

    L. Cultrera, J. Maxson, I. Bazarov, S. Belomest- nykh, J. Dobbins, B. Dunham, S. Karkare, R. Kaplan, V. Kostroun, Y. Li, X. Liu, F. L¨ ohl, K. Smolenski, Z. Zhao, D. Rice, P. Quigley, M. Tigner, V. Veshchere- vich, K. Finkelstein, D. Dale, and B. Pichler, Photocath- ode behavi...

    2011

  33. [41]

    J. Dai, Y. Ding, C. Ruan, X. Xu, and H. Liu, High pho- tocurrent density and continuous electron emission char- acterization of a multi-alkali antimonide photocathode, Electronics 9, 10.3390/electronics9121991 (2020)

    2020 doi

  34. [42]

    Cultrera, H

    L. Cultrera, H. Lee, and I. Bazarov, Alkali antimonides photocathodes growth using pure metals evapora- tion from effusion cells, J. Vac. Sci. Technol. B 34, 011202 (2015), https://pubs.aip.org/avs/jvb/article- pdf/doi/10.1116/1.4936845/15900807/011202 1 online.pdf

    2015 doi

  35. [43]

    L. Bai, Q. Zhao, J. Shen, Y. Yang, D. Qi, Y. Qi, Q. Yuan, C. Zhong, Z. Sun, and H. Sun, Computational screening of atomically thin two-dimensional nanomaterial-coated cs3sb heterostructures for high-performance photocath- odes, J. Phys. Chem. C 124, 26396 (2020)

    2020

  36. [44]

    G. Wang, P. Yang, and E. R. Batista, Computational screening of two-dimensional coatings for semiconducting photocathodes, Phys. Rev. Materials 4, 024001 (2020)

    2020

  37. [45]

    Saßnick and C

    H.-D. Saßnick and C. Cocchi, Exploring cesium– tellurium phase space via high-throughput calcu- lations beyond semi-local density-functional theory, J. Chem. Phys. 156 (2022)

    2022

  38. [46]

    Saßnick and C

    H.-D. Saßnick and C. Cocchi, Automated analysis of sur- face facets: the example of cesium telluride, npj Com- put. Mater. 10, 38 (2024)

    2024

  39. [47]

    E. R. Antoniuk, P. Schindler, W. A. Schroeder, B. Dun- ham, P. Pianetta, T. Vecchione, and E. J. Reed, Novel ultrabright and air-stable photocathodes discovered from machine learning and density functional theory driven screening, Adv. Mater. 33, 2104081 (2021)

    2021

  40. [48]

    McCarroll, Phases in the photoelectric sodium- potassium-antimony system, J

    W. McCarroll, Phases in the photoelectric sodium- potassium-antimony system, J. Phys. Chem. Solids 16, 30 (1960)

    1960

  41. [49]

    J. M. Barois, C. Fouassier, M. Onillon, and B. Tanguy, Experimental study of the non stoichiometry of cesium antimonide ≈ cs3sb, Mater. Chem. Phys. 24, 189 (1989)

    1989

  42. [50]

    Gaowei, Z

    M. Gaowei, Z. Ding, S. Schubert, H. B. Bhan- dari, J. Sinsheimer, J. Kuehn, V. V. Nagarkar, M. S. J. Marshall, J. Walsh, E. M. Muller, K. At- tenkofer, H. J. Frisch, H. Padmore, and J. Smedley, Synthesis and x-ray characterization of sputtered bi-alkali antimonide photocathode...

    2017 doi

  43. [51]

    Cocchi and H.-D

    C. Cocchi and H.-D. Saßnick, Ab initio quantum- mechanical predictions of semiconducting photocathode materials, Micromachines 12, 1002 (2021)

    2021

  44. [52]

    Hohenberg and W

    P. Hohenberg and W. Kohn, Inhomogeneous electron gas, Phys. Rev. 136, B864 (1964)

    1964

  45. [53]

    Onida, L

    G. Onida, L. Reining, and A. Rubio, Electronic exci- tations: density-functional versus many-body green’s- function approaches, Rev. Mod. Phys. 74, 601 (2002)

    2002

  46. [54]

    Hedin, New method for calculating the one-particle green’s function with application to the electron-gas problem, Phys

    L. Hedin, New method for calculating the one-particle green’s function with application to the electron-gas problem, Phys. Rev. 139, A796 (1965)

    1965

  47. [55]

    E. E. Salpeter and H. A. Bethe, A relativistic equation for bound-state problems, Phys. Rev. 84, 1232 (1951)

    1951

  48. [56]

    Kohn and L

    W. Kohn and L. J. Sham, Self-consistent equations in- cluding exchange and correlation effects, Phys. Rev. 140, A1133 (1965)

    1965

  49. [57]

    Peverati and D

    R. Peverati and D. G. Truhlar, Exchange–correlation functional with good accuracy for both structural and energetic properties while depending only on the density and its gradient, J. Chem. The- ory. Comput. 8, 2310 (2012), pMID: 26588964, https://doi.org/10.1021/ct3002656

    2012 doi

  50. [58]

    Borlido, J

    P. Borlido, J. Schmidt, A. W. Huran, F. Tran, M. A. Marques, and S. Botti, Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning, npj Computat. Mater. 6, 1 (2020)

    2020

  51. [59]

    M. S. Hybertsen and S. G. Louie, Electron correlation in semiconductors and insulators: Band gaps and quasipar- ticle energies, Phys. Rev. B 34, 5390 (1986). 12

    1986

  52. [60]

    J. c. v. Klimeˇ s, M. Kaltak, and G. Kresse, Predictive gw calculations using plane waves and pseudopotentials, Phys. Rev. B 90, 075125 (2014)

    2014

  53. [61]

    van Schilfgaarde, T

    M. van Schilfgaarde, T. Kotani, and S. Faleev, Quasi- particle self-consistent gw theory, Phys. Rev. Lett. 96, 226402 (2006)

    2006

  54. [62]

    Gulans, S

    A. Gulans, S. Kontur, C. Meisenbichler, D. Nabok, P. Pavone, S. Rigamonti, S. Sagmeister, U. Werner, and C. Draxl, exciting: a full-potential all-electron pack- age implementing density-functional theory and many- body perturbation theory, J. Phys. Condens. Matter. 26, 363202 (2014)

    2014

  55. [63]

    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, Phys. Rev. Lett. 100, 136406 (2008)

    2008

  56. [64]

    F. D. Murnaghan, The compressibility of media under extreme pressures, Proc. Natl. Acad. Sci. USA 30, 244 (1944), https://www.pnas.org/doi/pdf/10.1073/pnas.30.9.244

    1944 doi

  57. [65]

    Birch, Finite elastic strain of cubic crystals, Phys

    F. Birch, Finite elastic strain of cubic crystals, Phys. Rev. 71, 809 (1947)

    1947

  58. [66]

    Nabok, A

    D. Nabok, A. Gulans, and C. Draxl, Accurate all-electron G0W0 quasiparticle energies employing the full-potential augmented plane-wave method, Phys. Rev. B 94, 035118 (2016)

    2016

  59. [67]

    Vorwerk, B

    C. Vorwerk, B. Aurich, C. Cocchi, and C. Draxl, Bethe–salpeter equation for absorption and scattering spectroscopy: implementation in the exciting code, Elec- tron. Struct. 1, 037001 (2019)

    2019

  60. [68]

    Momma and F

    K. Momma and F. Izumi, VESTA3 for three-dimensional visualization of crystal, volumetric and morphology data, J. Appl. Cryst. 44, 1272 (2011)

    2011

  61. [69]

    J. E. Saal, S. Kirklin, M. Aykol, B. Meredig, and C. Wolverton, Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD), JOM 65, 1501 (2013)

    2013

  62. [70]

    Saßnick and C

    H.-D. Saßnick and C. Cocchi, Electronic structure of cesium-based photocathode materials from density func- tional theory: performance of pbe, scan, and hse06 func- tionals, Electron. Struct. 3, 027001 (2021)

    2021

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