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Temperature dependence of the electronic structure of semiconductors and insulators

Bibliographic reference Poncé, Samuel ; Gillet, Yannick ; Laflamme Janssen, Jonathan ; Marini, Andrea ; Verstraete, Matthieu ; et. al. Temperature dependence of the electronic structure of semiconductors and insulators. In: Journal of Chemical Physics, Vol. 143, p. 102813 (2015)
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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. Mattuck R. D., A Guide to Feynman Diagrams in the Many-Body Problem (1976)
  4. Mahan Gerald D., Many-Particle Physics, ISBN:9781441933393, 10.1007/978-1-4757-5714-9
  5. L. Hedin and S. Lundqvist, in Solid State Physics, edited by F. Seitz, D. Turnbull, and H. Ehrenreich (Academic Press, New York, 1969), Vol. 23, pp. 1–181.
  6. Shishkin M., Marsman M., Kresse G., Accurate Quasiparticle Spectra from Self-ConsistentGWCalculations with Vertex Corrections, 10.1103/physrevlett.99.246403
  7. Rohlfing Michael, Louie Steven G., Electron-hole excitations and optical spectra from first principles, 10.1103/physrevb.62.4927
  8. Giustino Feliciano, Louie Steven G., Cohen Marvin L., Electron-Phonon Renormalization of the Direct Band Gap of Diamond, 10.1103/physrevlett.105.265501
  9. Antonius G., Poncé S., Boulanger P., Côté M., Gonze X., Many-Body Effects on the Zero-Point Renormalization of the Band Structure, 10.1103/physrevlett.112.215501
  10. Onida Giovanni, Reining Lucia, Rubio Angel, Electronic excitations: density-functional versus many-body Green’s-function approaches, 10.1103/revmodphys.74.601
  11. Poncé S., Antonius G., Gillet Y., Boulanger P., Laflamme Janssen J., Marini A., Côté M., Gonze X., Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation, 10.1103/physrevb.90.214304
  12. Allen P B, Heine V, Theory of the temperature dependence of electronic band structures, 10.1088/0022-3719/9/12/013
  13. Allen P. B., Cardona M., Theory of the temperature dependence of the direct gap of germanium, 10.1103/physrevb.23.1495
  14. Allen P. B., Cardona M., Temperature dependence of the direct gap of Si and Ge, 10.1103/physrevb.27.4760
  15. Marini Andrea, Ab InitioFinite-Temperature Excitons, 10.1103/physrevlett.101.106405
  16. Poncé S., Antonius G., Boulanger P., Cannuccia E., Marini A., Côté M., Gonze X., Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron–phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo, 10.1016/j.commatsci.2013.11.031
  17. Gonze X., Boulanger P., Côté M., Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure, 10.1002/andp.201000100
  18. Cannuccia Elena, Marini Andrea, Effect of the Quantum Zero-Point Atomic Motion on the Optical and Electronic Properties of Diamond and Trans-Polyacetylene, 10.1103/physrevlett.107.255501
  19. Cannuccia E., Marini A., Zero point motion effect on the electronic properties of diamond, trans-polyacetylene and polyethylene, 10.1140/epjb/e2012-30105-4
  20. Marini Andrea, Poncé S., Gonze X., Many-body perturbation theory approach to the electron-phonon interaction with density-functional theory as a starting point, 10.1103/physrevb.91.224310
  21. Monserrat Bartomeu, Drummond N. D., Needs R. J., Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress, 10.1103/physrevb.87.144302
  22. Ramírez Rafael, Herrero Carlos P., Hernández Eduardo R., Cardona Manuel, Path-integral molecular dynamics simulation of3C−SiC, 10.1103/physrevb.77.045210
  23. Born M., Dynamical Theory of Crystal Lattices (1954)
  24. Sternheimer R. M., Electronic Polarizabilities of Ions from the Hartree-Fock Wave Functions, 10.1103/physrev.96.951
  25. Zollner Stefan, Cardona Manuel, Gopalan Sudha, Isotope and temperature shifts of direct and indirect band gaps in diamond-type semiconductors, 10.1103/physrevb.45.3376
  26. Allen P. B., Solids with thermal or static disorder. I. One-electron properties, 10.1103/physrevb.18.5217
  27. Grimvall G., The Electron-Phonon Interaction in Metals (1981)
  28. Gonze Xavier, Lee Changyol, Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory, 10.1103/physrevb.55.10355
  29. Zallen Richard, Martin Richard M., Natoli Vincent, Infrared activity in elemental crystals, 10.1103/physrevb.49.7032
  30. Gonze Xavier, First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm, 10.1103/physrevb.55.10337
  31. He Lianhua, Liu Fang, Hautier Geoffroy, Oliveira Micael J. T., Marques Miguel A. L., Vila Fernando D., Rehr J. J., Rignanese G.-M., Zhou Aihui, Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations, 10.1103/physrevb.89.064305
  32. 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
  33. Baroni Stefano, de Gironcoli Stefano, Dal Corso Andrea, Giannozzi Paolo, Phonons and related crystal properties from density-functional perturbation theory, 10.1103/revmodphys.73.515
  34. Gonze Xavier, Rignanese Gian-Marco, Caracas Razvan, First-principle studies of the lattice dynamics of crystals, and related properties, 10.1524/zkri.220.5.458.65077
  35. Rignanese G.-M., Michenaud J.-P., Gonze X., Abinitiostudy of the volume dependence of dynamical and thermodynamical properties of silicon, 10.1103/physrevb.53.4488
  36. P. Boulanger, “Etudes ab initio des effets de la température sur le spectre optique des semi-conducteurs,” Ph.D. thesis, Université Catholique de Louvain and Université de Montréal, 2010.
  37. Wright A. F., Nelson J. S., Consistent structural properties for AlN, GaN, and InN, 10.1103/physrevb.51.7866
  38. Jain Anubhav, Ong Shyue Ping, Hautier Geoffroy, Chen Wei, Richards William Davidson, Dacek Stephen, Cholia Shreyas, Gunter Dan, Skinner David, Ceder Gerbrand, Persson Kristin A., Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, 10.1063/1.4812323
  39. Yu G., Properties of Advanced Semiconductor Materials: GaN, AlN, InN, BN, SiC, SiGe (2001)
  40. Petrov I., Mojab E., Powell R. C., Greene J. E., Hultman L., Sundgren J.‐E., Synthesis of metastable epitaxial zinc‐blende‐structure AlN by solid‐state reaction, 10.1063/1.106943
  41. Schulz Heinz, Thiemann K.H., Crystal structure refinement of AlN and GaN, 10.1016/0038-1098(77)90959-0
  42. Lambrecht W. R. L., Properties of Group III Nitrides (1994)
  43. Kim Kwiseon, Lambrecht Walter R. L., Segall Benjamin, Elastic constants and related properties of tetrahedrally bonded BN, AlN, GaN, and InN, 10.1103/physrevb.53.16310
  44. Stampfl C., Van de Walle C. G., Density-functional calculations for III-V nitrides using the local-density approximation and the generalized gradient approximation, 10.1103/physrevb.59.5521
  45. Cappellini Giancarlo, Satta Guido, Palummo Maurizia, Onida Giovanni, Optical properties of BN in cubic and layered hexagonal phases, 10.1103/physrevb.64.035104
  46. Sōma T., Sawaoka A., Saito S., Characterization of wurtzite type boron nitride synthesized by shock compression, 10.1016/0025-5408(74)90110-x
  47. Furthmüller J., Hafner J., Kresse G., Ab initiocalculation of the structural and electronic properties of carbon and boron nitride using ultrasoft pseudopotentials, 10.1103/physrevb.50.15606
  48. Madelung O., Numerical Data and Functional Relationships in Science and Technology- Crystal and Solid State Physics, Vol. III of Landolt-Börnstein (1972)
  49. Wentzcovitch Renata M., Chang K. J., Cohen Marvin L., Electronic and structural properties of BN and BP, 10.1103/physrevb.34.1071
  50. Xu Yong-Nian, Ching W. Y., Calculation of ground-state and optical properties of boron nitrides in the hexagonal, cubic, and wurtzite structures, 10.1103/physrevb.44.7787
  51. Liu Xuejie, Li Liangfang, Li Qianqian, Li Ying, Lu Feng, Optical and mechanical properties of C, Si, Ge, and 3C–SiC determined by first-principles theory using Heyd–Scuseria–Ernzerhof functional, 10.1016/j.mssp.2013.04.017
  52. Gildenblat G. Sh., Schmidt P. E., DIAMOND (C), Handbook Series on Semiconductor Parameters (1996) ISBN:9789810214203 p.58-76, 10.1142/9789812832078_0003
  53. Patrick Christopher E, Giustino Feliciano, Unified theory of electron–phonon renormalization and phonon-assisted optical absorption, 10.1088/0953-8984/26/36/365503
  54. Wyckoff R., Crystal Structures, 1 (1963)
  55. Fuchs Martin, Scheffler Matthias, Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory, 10.1016/s0010-4655(98)00201-x
  56. Monkhorst Hendrik J., Pack James D., Special points for Brillouin-zone integrations, 10.1103/physrevb.13.5188
  57. Perdew J. P., Zunger Alex, Self-interaction correction to density-functional approximations for many-electron systems, 10.1103/physrevb.23.5048
  58. Cardona Manuel, Thewalt M. L. W., Isotope effects on the optical spectra of semiconductors, 10.1103/revmodphys.77.1173
  59. Vogel Dirk, Krüger Peter, Pollmann Johannes, Structural and electronic properties of group-III nitrides, 10.1103/physrevb.55.12836
  60. Perry P. B., Rutz R. F., The optical absorption edge of single‐crystal AlN prepared by a close‐spaced vapor process, 10.1063/1.90354
  61. Litimein F, Bouhafs B, Dridi Z, Ruterana P, The electronic structure of wurtzite and zincblende AlN: anab initiocomparative study, 10.1088/1367-2630/4/1/364
  62. Christensen N. E., Gorczyca I., Optical and structural properties of III-V nitrides under pressure, 10.1103/physrevb.50.4397
  63. Christensen N. E., Gorczyca I., Calculated structural phase transitions of aluminum nitride under pressure, 10.1103/physrevb.47.4307
  64. Rubio Angel, Corkill Jennifer L., Cohen Marvin L., Shirley Eric L., Louie Steven G., Quasiparticle band structure of AlN and GaN, 10.1103/physrevb.48.11810
  65. Prasad C., Dubey J. D., Electronic Structure and Properties of Cubic Boron Nitride, 10.1002/pssb.2221250223
  66. Coleburn N. L., Forbes J. W., Irreversible Transformation of Hexagonal Boron Nitride by Shock Compression, 10.1063/1.1668682
  67. Chrenko R.M., Ultraviolet and infrared spectra of cubic boron nitride, 10.1016/0038-1098(74)90978-8
  68. Gillet Yannick, Giantomassi Matteo, Gonze Xavier, First-principles study of excitonic effects in Raman intensities, 10.1103/physrevb.88.094305
  69. Jellison G. E., Modine F. A., Optical functions of silicon between 1.7 and 4.7 eV at elevated temperatures, 10.1103/physrevb.27.7466
  70. Clark C. D., Dean P. J., Harris P. V., Intrinsic Edge Absorption in Diamond, 10.1098/rspa.1964.0025
  71. Logothetidis S., Petalas J., Polatoglou H. M., Fuchs D., Origin and temperature dependence of the first direct gap of diamond, 10.1103/physrevb.46.4483
  72. Monserrat Bartomeu, Conduit G. J., Needs R. J., Extracting semiconductor band gap zero-point corrections from experimental data, 10.1103/physrevb.90.184302
  73. P�ssler R., Parameter Sets Due to Fittings of the Temperature Dependencies of Fundamental Bandgaps in Semiconductors, 10.1002/(sici)1521-3951(199912)216:2<975::aid-pssb975>;2-n
  74. Perdew John P., Wang Yue, Accurate and simple analytic representation of the electron-gas correlation energy, 10.1103/physrevb.45.13244
  75. Monserrat Bartomeu, Needs R. J., Comparing electron-phonon coupling strength in diamond, silicon, and silicon carbide: First-principles study, 10.1103/physrevb.89.214304
  76. Bludau W., Onton A., Heinke W., Temperature dependence of the band gap of silicon, 10.1063/1.1663501
  77. Macfarlane G. G., McLean T. P., Quarrington J. E., Roberts V., Fine Structure in the Absorption-Edge Spectrum of Si, 10.1103/physrev.111.1245
  78. Lautenschlager P., Allen P. B., Cardona M., Phonon-induced lifetime broadenings of electronic states and critical points in Si and Ge, 10.1103/physrevb.33.5501
  79. Karch Krystian, Bechstedt Friedhelm, Ab initiolattice dynamics of BN and AlN: Covalent versus ionic forces, 10.1103/physrevb.56.7404
  80. McNeil Laurie E., Grimsditch Marcos, French Roger H., Vibrational Spectroscopy of Aluminum Nitride, 10.1111/j.1151-2916.1993.tb03730.x
  81. Brafman O., Lengyel G., Mitra S.S., Gielisse P.J., Plendl J.N., Mansur L.C., Raman spectra of AℓN, cubic BN and BP, 10.1016/0038-1098(68)90503-6
  82. Pavone P., Karch K., Schütt O., Strauch D., Windl W., Giannozzi P., Baroni S., Ab initiolattice dynamics of diamond, 10.1103/physrevb.48.3156
  83. Warren J. L., Yarnell J. L., Dolling G., Cowley R. A., Lattice Dynamics of Diamond, 10.1103/physrev.158.805
  84. Solin S. A., Ramdas A. K., Raman Spectrum of Diamond, 10.1103/physrevb.1.1687
  85. Nilsson G., Nelin G., Study of the Homology between Silicon and Germanium by Thermal-Neutron Spectrometry, 10.1103/physrevb.6.3777
  86. Giannozzi Paolo, de Gironcoli Stefano, Pavone Pasquale, Baroni Stefano, Ab initiocalculation of phonon dispersions in semiconductors, 10.1103/physrevb.43.7231
  87. Brunner D., Angerer H., Bustarret E., Freudenberg F., Höpler R., Dimitrov R., Ambacher O., Stutzmann M., Optical constants of epitaxial AlGaN films and their temperature dependence, 10.1063/1.366309
  88. Guo Qixin, Yoshida Akira, Temperature Dependence of Band Gap Change in InN and AlN, 10.1143/jjap.33.2453
  89. Cardona Manuel, Electron–phonon interaction in tetrahedral semiconductors, 10.1016/j.ssc.2004.10.028
  90. Nenciu G., Dynamics of band electrons in electric and magnetic fields: rigorous justification of the effective Hamiltonians, 10.1103/revmodphys.63.91
  91. Nunes R. W., Gonze Xavier, Berry-phase treatment of the homogeneous electric field perturbation in insulators, 10.1103/physrevb.63.155107
  92. Souza Ivo, Íñiguez Jorge, Vanderbilt David, First-Principles Approach to Insulators in Finite Electric Fields, 10.1103/physrevlett.89.117602
  93. Hybertsen Mark S., Louie Steven G., Ab initiostatic dielectric matrices from the density-functional approach. I. Formulation and application to semiconductors and insulators, 10.1103/physrevb.35.5585
  94. Lindhard J., Mat.-Fys. Medd. K. Dan. Vidensk. Selsk., 28, 1