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Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory

Bibliographic reference Waroquiers, David ; Lherbier, Aurélien ; Miglio, Anna ; Stankovski, Martin ; Poncé, Samuel ; et. al. Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory. In: Physical Review B - Condensed Matter and Materials Physics, Vol. 87, no.7, p. 075121 (2013)
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  1. Hohenberg P., Kohn W., Inhomogeneous Electron Gas, 10.1103/physrev.136.b864
  2. Kohn W., Sham L. J., Self-Consistent Equations Including Exchange and Correlation Effects, 10.1103/physrev.140.a1133
  3. Burke Kieron, Perspective on density functional theory, 10.1063/1.4704546
  4. Sham L. J., Schlüter M., Density-functional theory of the band gap, 10.1103/physrevb.32.3883
  5. Hedin Lars, New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem, 10.1103/physrev.139.a796
  6. Hedin Lars, Lundqvist Stig, Effects of Electron-Electron and Electron-Phonon Interactions on the One-Electron States of Solids, Solid State Physics (1970) ISBN:9780126077230 p.1-181, 10.1016/s0081-1947(08)60615-3
  7. Aulbur Wilfried G., Jönsson Lars, Wilkins John W., Quasiparticle Calculations in Solids, Solid State Physics (2000) ISBN:9780126077544 p.1-218, 10.1016/s0081-1947(08)60248-9
  8. Gupta Raju P., Electronic structure of crystalline and amorphous silicon dioxide, 10.1103/physrevb.32.8278
  9. Martin Richard M., Electronic Structure : Basic Theory and Practical Methods, ISBN:9780511805769, 10.1017/cbo9780511805769
  10. Chan M. K. Y., Ceder G., Efficient Band Gap Prediction for Solids, 10.1103/physrevlett.105.196403
  11. Marques Miguel A. L., Vidal Julien, Oliveira Micael J. T., Reining Lucia, Botti Silvana, Density-based mixing parameter for hybrid functionals, 10.1103/physrevb.83.035119
  12. Tran Fabien, Blaha Peter, Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential, 10.1103/physrevlett.102.226401
  13. Becke Axel D., Johnson Erin R., A simple effective potential for exchange, 10.1063/1.2213970
  14. Camargo-Martínez J. A., Baquero R., Performance of the modified Becke-Johnson potential for semiconductors, 10.1103/physrevb.86.195106
  15. Kresse G., Marsman M., Hintzsche L. E., Flage-Larsen E., Optical and electronic properties of Si3N4andα-SiO2, 10.1103/physrevb.85.045205
  16. Smith P.V., Hermanowicz M., Shah G.A., Radny M.W., Spin–orbit and modified Becke–Johnson potential effects on the electronic properties of bulk Ge: A density functional theory study, 10.1016/j.commatsci.2011.09.037
  17. Feng Wanxiang, Xiao Di, Zhang Ying, Yao Yugui, Half-Heusler topological insulators: A first-principles study with the Tran-Blaha modified Becke-Johnson density functional, 10.1103/physrevb.82.235121
  18. Dixit H, Saniz R, Cottenier S, Lamoen D, Partoens B, Electronic structure of transparent oxides with the Tran–Blaha modified Becke–Johnson potential, 10.1088/0953-8984/24/20/205503
  19. Hetaba Walid, Blaha Peter, Tran Fabien, Schattschneider Peter, Calculating energy loss spectra of NiO: Advantages of the modified Becke-Johnson potential, 10.1103/physrevb.85.205108
  20. Singh David J., Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional, 10.1103/physrevb.82.205102
  21. Karolewski A., Armiento R., Kümmel S., Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional, 10.1021/ct8005198
  22. Gaiduk Alex P., Staroverov Viktor N., How to tell when a model Kohn–Sham potential is not a functional derivative, 10.1063/1.3176515
  23. Koller David, Tran Fabien, Blaha Peter, Merits and limits of the modified Becke-Johnson exchange potential, 10.1103/physrevb.83.195134
  24. Kim Yoon-Suk, Marsman Martijn, Kresse Georg, Tran Fabien, Blaha Peter, Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors, 10.1103/physrevb.82.205212
  25. Räsänen E., Pittalis S., Proetto C. R., Universal correction for the Becke–Johnson exchange potential, 10.1063/1.3300063
  26. Guzzo Matteo, Lani Giovanna, Sottile Francesco, Romaniello Pina, Gatti Matteo, Kas Joshua J., Rehr John J., Silly Mathieu G., Sirotti Fausto, Reining Lucia, Valence Electron Photoemission Spectrum of Semiconductors:Ab InitioDescription of Multiple Satellites, 10.1103/physrevlett.107.166401
  27. Gonze Xavier, A brief introduction to the ABINIT software package, 10.1524/zkri.220.5.558.65066
  28. Gonze X., Amadon B., Anglade P.-M., Beuken J.-M., Bottin F., Boulanger P., Bruneval F., Caliste D., Caracas R., Côté M., Deutsch T., Genovese L., Ghosez Ph., Giantomassi M., Goedecker S., Hamann D.R., Hermet P., Jollet F., Jomard G., Leroux S., Mancini M., Mazevet S., Oliveira M.J.T., Onida G., Pouillon Y., Rangel T., Rignanese G.-M., Sangalli D., Shaltaf R., Torrent M., Verstraete M.J., Zerah G., Zwanziger J.W., ABINIT: First-principles approach to material and nanosystem properties, 10.1016/j.cpc.2009.07.007
  29. Oliveira Micael J.T., Nogueira Fernando, Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine, 10.1016/j.cpc.2007.11.003
  30. Marques Miguel A.L., Oliveira Micael J.T., Burnus Tobias, Libxc: A library of exchange and correlation functionals for density functional theory, 10.1016/j.cpc.2012.05.007
  31. Perdew John P., Wang Yue, Accurate and simple analytic representation of the electron-gas correlation energy, 10.1103/physrevb.45.13244
  32. Ceperley D. M., Alder B. J., Ground State of the Electron Gas by a Stochastic Method, 10.1103/physrevlett.45.566
  33. Becke A. D., Roussel M. R., Exchange holes in inhomogeneous systems: A coordinate-space model, 10.1103/physreva.39.3761
  34. Godby R. W., Needs R. J., Metal-insulator transition in Kohn-Sham theory and quasiparticle theory, 10.1103/physrevlett.62.1169
  35. Stankovski M., Antonius G., Waroquiers D., Miglio A., Dixit H., Sankaran K., Giantomassi M., Gonze X., Côté M., Rignanese G.-M., G0W0band gap of ZnO: Effects of plasmon-pole models, 10.1103/physrevb.84.241201
  36. Miglio A., Waroquiers D., Antonius G., Giantomassi M., Stankovski M., Côté M., Gonze X., Rignanese G. -M., Effects of plasmon pole models on the G0W0 electronic structure of various oxides, 10.1140/epjb/e2012-30121-4
  37. Bruneval Fabien, Gonze Xavier, AccurateGWself-energies in a plane-wave basis using only a few empty states: Towards large systems, 10.1103/physrevb.78.085125
  38. van Schilfgaarde M., Kotani Takao, Faleev S., Quasiparticle Self-ConsistentGWTheory, 10.1103/physrevlett.96.226402
  39. Marzari Nicola, Vanderbilt David, Maximally localized generalized Wannier functions for composite energy bands, 10.1103/physrevb.56.12847
  40. Souza Ivo, Marzari Nicola, Vanderbilt David, Maximally localized Wannier functions for entangled energy bands, 10.1103/physrevb.65.035109
  41. Shaltaf R., Rangel T., Grüning M., Gonze X., Rignanese G.-M., Hamann D. R., Electronic properties of zircon and hafnon from many-body perturbation theory, 10.1103/physrevb.79.195101
  42. Vidal Julien, Trani Fabio, Bruneval Fabien, Marques Miguel A. L., Botti Silvana, Effects of Electronic and Lattice Polarization on the Band Structure of Delafossite Transparent Conductive Oxides, 10.1103/physrevlett.104.136401
  43. R. W. G. Wyckoff, Crystal structures (1963)
  44. Ley L., Kowalczyk S., Pollak R., Shirley D. A., X-Ray Photoemission Spectra of Crystalline and Amorphous Si and Ge Valence Bands, 10.1103/physrevlett.29.1088
  45. Eastman D. E., Grobman W. D., Freeouf J. L., Erbudak M., Photoemission spectroscopy using synchrotron radiation. I. Overviews of valence-band structure for Ge, GaAs, GaP, InSb, ZnSe, CdTe, and Agl, 10.1103/physrevb.9.3473
  46. E. Kasper, Silicon Quantum Integrated Circuits. Silicon-germanium Heterostructure Devices: Basics and Realisation (2005)
  47. Faleev Sergey V., van Schilfgaarde Mark, Kotani Takao, All-Electron Self-ConsistentGWApproximation: Application to Si, MnO, and NiO, 10.1103/physrevlett.93.126406
  48. Laughlin R. B., Optical absorption edge of SiO2, 10.1103/physrevb.22.3021
  49. Weinberg Z. A., Rubloff G. W., Bassous E., Transmission, photoconductivity, and the experimental band gap of thermally grown SiO2films, 10.1103/physrevb.19.3107
  50. R. W. G. Wyckoff, Crystal Structures (1963)
  51. Zakaznova-Herzog V. P., Nesbitt H. W., Bancroft G. M., Tse J. S., Gao X., Skinner W., High-resolution valence-band XPS spectra of the nonconductors quartz and olivine, 10.1103/physrevb.72.205113
  52. Chang Eric K., Rohlfing Michael, Louie Steven G., Excitons and Optical Properties ofα-Quartz, 10.1103/physrevlett.85.2613
  53. Laughlin R. B., Joannopoulos J. D., Chadi D. J., Bulk electronic structure of SiO2, 10.1103/physrevb.20.5228
  54. K. Kihara, Can. Mineral., 23, 647 (1985)
  55. King P. D. C., Veal T. D., Schleife A., Zúñiga-Pérez J., Martel B., Jefferson P. H., Fuchs F., Muñoz-Sanjosé V., Bechstedt F., McConville C. F., Valence-band electronic structure of CdO, ZnO, and MgO from x-ray photoemission spectroscopy and quasi-particle-corrected density-functional theory calculations, 10.1103/physrevb.79.205205
  56. Lany Stephan, Zunger Alex, Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors, 10.1103/physrevb.72.035215
  57. Laskowski Robert, Christensen Niels Egede, Ab initiocalculation of excitons in ZnO, 10.1103/physrevb.73.045201
  58. Lany Stephan, Zunger Alex, Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting Oxides, 10.1103/physrevlett.98.045501
  59. Zhou X. H., Hu Q.-H., Fu Y., First-principles LDA+U studies of the In-doped ZnO transparent conductive oxide, 10.1063/1.2978324
  60. Vogel Dirk, Krüger Peter, Pollmann Johannes, Ab initioelectronic-structure calculations for II-VI semiconductors using self-interaction-corrected pseudopotentials, 10.1103/physrevb.52.r14316
  61. Özgür Ü., Alivov Ya. I., Liu C., Teke A., Reshchikov M. A., Doğan S., Avrutin V., Cho S.-J., Morkoç H., A comprehensive review of ZnO materials and devices, 10.1063/1.1992666
  62. Tsoi S., Lu X., Ramdas A. K., Alawadhi H., Grimsditch M., Cardona M., Lauck R., Isotopic-mass dependence of the A, B, and C excitonic band gaps inZnOat low temperatures, 10.1103/physrevb.74.165203
  63. Pannetier J., Denes G., Tin(II) oxide: structure refinement and thermal expansion, 10.1107/s0567740880009934
  64. Haines J., Léger J. M., X-ray diffraction study of the phase transitions and structural evolution of tin dioxide at high pressure:ffRelationships between structure types and implications for other rutile-type dioxides, 10.1103/physrevb.55.11144
  65. Themlin Jean-Marc, Chtaïb Mohammed, Henrard Luc, Lambin Philippe, Darville Jacques, Gilles Jean-Marie, Characterization of tin oxides by x-ray-photoemission spectroscopy, 10.1103/physrevb.46.2460
  66. Bruneval Fabien, Vast Nathalie, Reining Lucia, Effect of self-consistency on quasiparticles in solids, 10.1103/physrevb.74.045102
  67. Ogo Yoichi, Hiramatsu Hidenori, Nomura Kenji, Yanagi Hiroshi, Kamiya Toshio, Hirano Masahiro, Hosono Hideo, p-channel thin-film transistor using p-type oxide semiconductor, SnO, 10.1063/1.2964197
  68. BATZILL M, DIEBOLD U, The surface and materials science of tin oxide, 10.1016/j.progsurf.2005.09.002
  69. Kaneko Yoshio, Koda Takao, New developments in IIa–VIb (alkaline-earth chalcogenide) binary semiconductors, 10.1016/0022-0248(90)90701-l
  70. Chen Z.J., Xiao H.Y., Zu X.T., Structural and electronic properties of CaS Crystal: A density functional theory investigation, 10.1016/j.physb.2006.09.019
  71. Smith D. K., Leider H. R., Low-temperature thermal expansion of LiH, MgO and CaO, 10.1107/s0021889868005418
  72. Whited R. C., Walker W. C., Exciton Spectra of CaO and MgO, 10.1103/physrevlett.22.1428
  73. Whited R.C., Flaten Christopher J., Walker W.C., Exciton thermoreflectance of MgO and CaO, 10.1016/0038-1098(73)90754-0
  74. Bolorizadeh M.A., Sashin V.A., Kheifets A.S., Ford M.J., Electronic band structure of calcium oxide, 10.1016/j.elspec.2004.04.004
  75. Bobade Santosh M., A reconstruction of cubic rs-ZnO on MgO (200) substrate through (100) plane of w-ZnO:rs-ZnO for transparent electronic application, 10.1063/1.3680556
  76. French Roger H., Kasowski Robert V., Ohuchi Fumio S., Jones David J., Song Huesup, Coble Robert L., Band Structure Calculations of the High-Temperature Electronic Structure of Magnesium Oxide, 10.1111/j.1151-2916.1990.tb06436.x
  77. Tjeng L.H., Vos A.R., Sawatzky G.A., Electronic structure of MgO studied by angle-resolved ultraviolet photoelectron spectroscopy, 10.1016/0039-6028(90)90802-f
  78. H. Ott, Z. Kristallogr. Krist., 63, 222 (1926)
  79. Himpsel F. J., Terminello L. J., Lapiano-Smith D. A., Eklund E. A., Barton J. J., Band Dispersion of Localized Valence States in LiF(100), 10.1103/physrevlett.68.3611
  80. Piacentini M., Lynch D. W., Olson C. G., Thermoreflectance of LiF between 12 and 30 eV, 10.1103/physrevb.13.5530
  81. Shishkin M., Marsman M., Kresse G., Accurate Quasiparticle Spectra from Self-ConsistentGWCalculations with Vertex Corrections, 10.1103/physrevlett.99.246403
  82. Koller David, Tran Fabien, Blaha Peter, Improving the modified Becke-Johnson exchange potential, 10.1103/physrevb.85.155109