Erratum: Temperature dependence of the electronic structure of semiconductors and insulators (J. Chem. Phys. (2015) 143 (102813) DOI: 10.1063/1.4927081);Temperature dependence of the electronic structure of semiconductors and insulators

Journal of Chemical Physics

Volumn 143, Issue 10, 2015, Pages

  Ponce S ^a   Gillet, Y ^a   Laflamme Janssen, J ^a   Marini, A ^b   Verstraete, M ^c   Gonze, X ^a  

^a UNIVERSITÉ CATHOLIQUE DE LOUVAIN   (Belgium)

^b CNR   (Italy)

^c UNIVERSITY OF LIÈGE   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELECTRON-PHONON INTERACTIONS; ELECTRONIC STRUCTURE; HARMONIC ANALYSIS; PHONONS;

AB INITIO CALCULATIONS; CONVERGENCE BEHAVIORS; ELECTRON PHONON COUPLINGS; ELECTRONIC BAND STRUCTURE; ELECTRONIC STRUCTURE OF SEMICONDUCTORS; EXTRAPOLATION SCHEMES; HARMONIC APPROXIMATION; TEMPERATURE DEPENDENCE;

TEMPERATURE DISTRIBUTION;

EID: 84938248104     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4977571     Document Type: Erratum

References (95)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
3. R. D. Mattuck, A Guide to Feynman Diagrams in the Many-Body Problem, 2nd ed. (Dover Publications, 1976).
4. G. D. Mahan, Many-Particle Physics (Springer, 2000).
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. M. Shishkin, M. Marsman, and G. Kresse, Phys. Rev. Lett. 99, 246403 (2007). 10.1103/PhysRevLett.99.246403
7. M. Rohlfing and S. G. Louie, Phys. Rev. B 62, 4927 (2000). 10.1103/PhysRevB.62.4927
8. F. Giustino, S. G. Louie, and M. L. Cohen, Phys. Rev. Lett. 105, 265501 (2010). 10.1103/PhysRevLett.105.265501
9. G. Antonius, S. Poncé, P. Boulanger, M. Côté, and X. Gonze, Phys. Rev. Lett. 112, 215501 (2014). 10.1103/PhysRevLett.112.215501
10. G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. 74, 601 (2002). 10.1103/RevModPhys.74.601
11. S. Poncé, G. Antonius, Y. Gillet, P. Boulanger, J. Laflamme Janssen, A. Marini, M. Côté, and X. Gonze, Phys. Rev. B 90, 214304 (2014). 10.1103/PhysRevB.90.214304
12. P. B. Allen and V. Heine, J. Phys. C: Solid State Phys. 9, 2305 (1976). 10.1088/0022-3719/9/12/013
13. P. B. Allen and M. Cardona, Phys. Rev. B 23, 1495 (1981). 10.1103/PhysRevB.23.1495
14. P. B. Allen and M. Cardona, Phys. Rev. B 27, 4760 (1983). 10.1103/PhysRevB.27.4760
15. A. Marini, Phys. Rev. Lett. 101, 106405 (2008). 10.1103/PhysRevLett.101.106405
16. S. Poncé, G. Antonius, P. Boulanger, E. Cannuccia, A. Marini, M. Côté, and X. Gonze, Comput. Mater. Sci. 83, 341 (2014). 10.1016/j.commatsci.2013.11.031
17. X. Gonze, P. Boulanger, and M. Côté, Ann. Phys. 523, 168 (2011). 10.1002/andp.201000100
18. E. Cannuccia and A. Marini, Phys. Rev. Lett. 107, 255501 (2011). 10.1103/PhysRevLett.107.255501
19. E. Cannuccia and A. Marini, Eur. Phys. J. B 85, 1 (2012). 10.1140/epjb/e2012-30105-4
20. A. Marini, S. Poncé, and X. Gonze, Phys. Rev. B 91, 224310 (2015). 10.1103/PhysRevB.91.224310
21. B. Monserrat, N. D. Drummond, and R. J. Needs, Phys. Rev. B 87, 144302 (2013). 10.1103/PhysRevB.87.144302
22. R. Ramírez, C. P. Herrero, E. R. Hernández, and M. Cardona, Phys. Rev. B 77, 045210 (2008). 10.1103/PhysRevB.77.045210
23. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, 1954).
24. R. M. Sternheimer, Phys. Rev. 96, 951 (1954). 10.1103/PhysRev.96.951
25. S. Zollner, M. Cardona, and S. Gopalan, Phys. Rev. B 45, 3376 (1992). 10.1103/PhysRevB.45.3376
26. P. B. Allen, Phys. Rev. B 18, 5217 (1978). 10.1103/PhysRevB.18.5217
27. G. Antonius, S. Poncé, E. Lantagne-Hurtubise, G. Auclair, X. Gonze, and M. Côté, " Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure," Phys. Rev. B (submitted); e-print arXiv:1505.07738 (2015).
28. G. Grimvall, The Electron-Phonon Interaction in Metals (North-Holland Publishing Company, 1981).
29. X. Gonze and C. Lee, Phys. Rev. B 55, 10355 (1997). 10.1103/PhysRevB.55.10355
30. R. Zallen, R. M. Martin, and V. Natoli, Phys. Rev. B 49, 7032 (1994). 10.1103/PhysRevB.49.7032
31. X. Gonze, Phys. Rev. B 55, 10337 (1997). 10.1103/PhysRevB.55.10337
32. See supplementary material at http://dx.doi.org/10.1063/1.4927081 E-JCPSA6-143-013597 for the convergence studies.
33. L. He, F. Liu, G. Hautier, M. J. T. Oliveira, M. A. L. Marques, F. D. Vila, J. J. Rehr, G.-M. Rignanese, and A. Zhou, Phys. Rev. B 89, 064305 (2014). 10.1103/PhysRevB.89.064305
34. X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Côté, T. Deutsch, L. Genovese, P. Ghosez, M. Giantomassi, S. Goedecker, D. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M. Verstraete, G. Zerah, and J. Zwanziger, Comput. Phys. Commun. 180, 2582 (2009). 10.1016/j.cpc.2009.07.007
35. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001). 10.1103/RevModPhys.73.515
36. X. Gonze, G.-M. Rignanese, and R. Caracas, Z. Kristallogr. 220, 458 (2005). 10.1524/zkri.220.5.458.65077
37. G.-M. Rignanese, J.-P. Michenaud, and X. Gonze, Phys. Rev. B 53, 4488 (1996). 10.1103/PhysRevB.53.4488
38. 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.
39. A. Wright and J. Nelson, Phys. Rev. B 51, 7866 (1995). 10.1103/PhysRevB.51.7866
40. A. Jain, S. P. Ong, G. Hautier, W. Chen, W. D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, and K. A. Persson, APL Mater. 1, 011002 (2013). 10.1063/1.4812323
41. G. Yu, in Properties of Advanced Semiconductor Materials: GaN, AlN, InN, BN, SiC, SiGe, edited by M. E. Levinshtein, S. L. Rumyantsev, and M. S. Shur (John Wiley & Sons, 2001).
42. I. Petrov, E. Mojab, R. C. Powell, J. E. Greene, L. Hultman, and J. Sundgren, Appl. Phys. Lett. 60, 2491 (1992). 10.1063/1.106943
43. H. Schulz and K. Thiemann, Solid State Commun. 23, 815 (1977). 10.1016/0038-1098(77)90959-0
44. W. R. L. Lambrecht and B. Segall, in Properties of Group III Nitrides, edited by J. H. Edgar (EMIS Datareviews Series, London, 1994).
45. K. Kim, W. Lambrecht, and B. Segall, Phys. Rev. B 53, 16310 (1996). 10.1103/PhysRevB.53.16310
46. C. Stampfl and C. Van de Walle, Phys. Rev. B 59, 5521 (1999). 10.1103/PhysRevB.59.5521
47. G. Cappellini, G. Satta, M. Palummo, and G. Onida, Phys. Rev. B 64, 035104 (2001). 10.1103/PhysRevB.64.035104
48. T. Soma, A. Sawaoka, and S. Saito, Mater. Res. Bull. 9, 755 (1974). 10.1016/0025-5408(74)90110-X
49. J. Furthmüller, J. Hafner, and G. Kresse, Phys. Rev. B 50, 15606 (1994). 10.1103/PhysRevB.50.15606
50. Numerical Data and Functional Relationships in Science and Technology- Crystal and Solid State Physics, Vol. III of Landolt-Börnstein, edited by O. Madelung (Springer, 1972).
51. R. Wentzcovitch, K. Chang, and M. Cohen, Phys. Rev. B 34, 1071 (1986). 10.1103/PhysRevB.34.1071
52. Y.-N. Xu and W. Ching, Phys. Rev. B 44, 7787 (1991). 10.1103/PhysRevB.44.7787
53. X. Liu, L. Li, Q. Li, Y. Li, and F. Lu, Mater. Sci. Semicond. Process. 16, 1369 (2013). 10.1016/j.mssp.2013.04.017
54. G. Gildenblat and P. Schmidt, Handbook Series on Semiconductor Parameters (World Scientific, 1996), pp. 58-76.
55. C. E. Patrick and F. Giustino, J. Phys.: Condens. Matter 26, 365503 (2014). 10.1088/0953-8984/26/36/365503
56. R. Wyckoff, in Crystal Structures (John Wiley & Sons, 1963), Vol. 1.
57. M. Fuchs and M. Scheffler, Comput. Phys. Commun. 119, 67 (1999). 10.1016/S0010-4655(98)00201-X
58. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
59. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
60. M. Cardona and M. L. W. Thewalt, Rev. Mod. Phys. 77, 1173 (2005). 10.1103/RevModPhys.77.1173
61. D. Vogel, P. Krüger, and J. Pollmann, Phys. Rev. B 55, 12836 (1997). 10.1103/PhysRevB.55.12836
62. P. B. Perry and R. F. Rutz, Appl. Phys. Lett. 33, 319 (1978). 10.1063/1.90354
63. F. Litimein, B. Bouhafs, Z. Dridi, and P. Ruterana, New J. Phys. 4, 64 (2002). 10.1088/1367-2630/4/1/364
64. N. E. Christensen and I. Gorczyca, Phys. Rev. B 50, 4397 (1994). 10.1103/PhysRevB.50.4397
65. N. E. Christensen and I. Gorczyca, Phys. Rev. B 47, 4307 (1993). 10.1103/PhysRevB.47.4307
66. A. Rubio, J. Corkill, M. Cohen, E. Shirley, and S. Louie, Phys. Rev. B 48, 11810 (1993). 10.1103/PhysRevB.48.11810
67. C. Prasad and J. Dubey, Phys. Status Solidi B 125, 629 (1984). 10.1002/pssb.2221250223
68. N. L. Coleburn and J. W. Forbes, J. Chem. Phys. 48, 555 (1968). 10.1063/1.1668682
69. R. Chrenko, Solid State Commun. 14, 511 (1974). 10.1016/0038-1098(74)90978-8
70. Y. Gillet, M. Giantomassi, and X. Gonze, Phys. Rev. B 88, 094305 (2013). 10.1103/PhysRevB.88.094305
71. G. E. Jellison and F. A. Modine, Phys. Rev. B 27, 7466 (1983). 10.1103/PhysRevB.27.7466
72. C. D. Clark, P. J. Dean, and P. V. Harris, Proc. R. Soc. A 277, 312 (1964). 10.1098/rspa.1964.0025
73. S. Logothetidis, J. Petalas, H. M. Polatoglou, and D. Fuchs, Phys. Rev. B 46, 4483 (1992). 10.1103/PhysRevB.46.4483
74. B. Monserrat, G. J. Conduit, and R. J. Needs, Phys. Rev. B 90, 184302 (2014). 10.1103/PhysRevB.90.184302
75. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
76. B. Monserrat and R. J. Needs, Phys. Rev. B 89, 214304 (2014). 10.1103/PhysRevB.89.214304
77. W. Bludau, A. Onton, and W. Heinke, J. Appl. Phys. 45, 1846 (1974). 10.1063/1.1663501
78. G. Macfarlane, T. McLean, J. Quarrington, and V. Roberts, Phys. Rev. 111, 1245 (1958). 10.1103/PhysRev.111.1245
79. P. Lautenschlager, P. B. Allen, and M. Cardona, Phys. Rev. B 33, 5501 (1986). 10.1103/PhysRevB.33.5501
80. K. Karch and F. Bechstedt, Phys. Rev. B 56, 7404 (1997). 10.1103/PhysRevB.56.7404
81. L. E. McNeil, M. Grimsditch, and R. H. French, J. Am. Ceram. Soc. 76, 1132 (1993). 10.1111/j.1151-2916.1993.tb03730.x
82. O. Brafman, G. Lengyel, S. Mitra, P. Gielisse, J. Plendl, and L. Mansur, Solid State Commun. 6, 523 (1968). 10.1016/0038-1098(68)90503-6
83. P. Pavone, K. Karch, O. Schütt, D. Strauch, W. Windl, P. Giannozzi, and S. Baroni, Phys. Rev. B 48, 3156 (1993). 10.1103/PhysRevB.48.3156
84. J. L. Warren, J. L. Yarnell, G. Dolling, and R. A. Cowley, Phys. Rev. 158, 805 (1967). 10.1103/PhysRev.158.805
85. S. A. Solin and A. K. Ramdas, Phys. Rev. B 1, 1687 (1970). 10.1103/PhysRevB.1.1687
86. G. Nilsson and G. Nelin, Phys. Rev. B 6, 3777 (1972). 10.1103/PhysRevB.6.3777
87. P. Giannozzi, S. de Gironcoli, P. Pavone, and S. Baroni, Phys. Rev. B 43, 7231 (1991). 10.1103/PhysRevB.43.7231
88. D. Brunner, H. Angerer, E. Bustarret, F. Freudenberg, R. Höpler, O. Dimitrov, R. Ambacher, and M. Stutzmann, J. Appl. Phys. 82, 5090 (1997). 10.1063/1.366309
89. Q. Guo and A. Yoshida, Jpn. J. Appl. Phys., Part 1 33, 2453 (1994). 10.1143/JJAP.33.2453
90. M. Cardona, Solid State Commun. 133, 3 (2005). 10.1016/j.ssc.2004.10.028
91. G. Nenciu, Rev. Mod. Phys. 63, 91 (1991). 10.1103/RevModPhys.63.91
92. R. W. Nunes and X. Gonze, Phys. Rev. B 63, 155107 (2001). 10.1103/PhysRevB.63.155107
93. I. Souza, J. Íñiguez, and D. Vanderbilt, Phys. Rev. Lett. 89, 117602 (2002). 10.1103/PhysRevLett.89.117602
94. M. S. Hybertsen and S. G. Louie, Phys. Rev. B 35, 5585 (1987). 10.1103/PhysRevB.35.5585
95. J. Lindhard, Mat.-Fys. Medd. K. Dan. Vidensk. Selsk. 28, 1 (1954), available online at http://www.sdu.dk/media/bibpdf/Bind%2020-29%5CBind%5Cmfm-28-8.pdf.