Screened hybrid and self-consistent GW calculations of cadmium/magnesium indium sulfide materials

Physical Review B - Condensed Matter and Materials Physics

Volumn 83, Issue 20, 2011, Pages

  Lucero, Melissa J ^a   Aguilera, Irene ^b   Diaconu, Cristian V ^a   Palacios, Pablo ^b,c   Wahnón, Perla ^b   Scuseria, Gustavo E ^a  

^a RICE UNIVERSITY   (United States)

^b INSTITUTO DE ENERGÍA SOLAR   (Spain)

^c Ciudad Universitaria   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79961119833     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.83.205128     Document Type: Article

References (132)

1. W. Shockley and H. J. Queisser, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1736034 32, 510 (1961).
2. A. Luque and A. Martí, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.5014 78, 5014 (1997).
3. J. P. Perdew and K. Schmidt, Jacob's Ladder of Density Functional Approximations for the Exchange-Correlation Energy, in Density Functional Theory and Its Applications to Materials, edited by, V. E. Van Doren, K. Van Alsenoy, and, P. Geerlings, (AIP, Melville, NY, 2001), pp. 1 - 20.
4. G. E. Scuseria and V. N. Staroverov, Theory and Applications of Computational Chemistry: The First 40 Years (Elsevier, Amsterdam, 2005).
5. I. Aguilera, P. Palacios, and P. Wahnón, Thin Solid Films THSFAP 0040-6090 10.1016/j.tsf.2007.12.085 516, 7055 (2008).
6. R. Lucena, I. Aguilera, P. Palacios, P. Wahnón, and J. C. Conesa, Chem. Mater. CMATEX 0897-4756 10.1021/cm801128b 20, 5125 (2008).
7. P. Palacios, K. Sánchez, J. C. Conesa, J. J. Fernández, and P. Wahnón, Thin Solid Films THSFAP 0040-6090 10.1016/j.tsf.2006.12.170 515, 6280 (2007) see also U.S. Patent 6444897. (Pubitemid 46635613)
8. P. Palacios, P. Wahnón, S. Pizzinato, and J. C. Conesa, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2140695 124, 014711 (2006).
9. P. Wahnón and C. Tablero, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.65.165115 65, 165115 (2002).
10. S. V. Faleev, M. van Schilfgaarde, and T. Kotani, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.126406 93, 126406 (2004).
11. F. Bruneval, N. Vast, and L. Reining, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.74.045102 74, 045102 (2006). (Pubitemid 44015533)
12. L. Hedin, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.139.A796 139, A796 (1965).
13. J. Vidal, S. Botti, P. Olsson, J.-F. Guillemoles, and L. Reining, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.104.056401 104, 056401 (2010).
14. J. Vidal, F. Trani, F. Bruneval, M. A. L. Marques, and S. Botti, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.104.136401 104, 136401 (2010).
15. M. Gatti, F. Bruneval, V. Olevano, and L. Reining, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.99.266402 99, 266402 (2007).
16. F. Bruneval, N. Vast, L. Reining, M. Izquierdo, F. Sirotti, and N. Barrett, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.267601 97, 267601 (2006). (Pubitemid 46135032)
17. I. Aguilera, Ph.D. thesis, Universidad Politécnica de Madrid (2010) [http://oa.upm.es/3669/].
18. M. van Schilfgaarde, T. Kotani, and S. Faleev, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.226402 96, 226402 (2006). (Pubitemid 43839566)
19. T. M. Henderson, A. F. Izmaylov, G. Scalmani, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3185673 131, 044108 (2009).
20. A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2404663 125, 224106 (2006). (Pubitemid 44927407)
21. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1564060 118, 8207 (2003).
22. A. Stroppa, G. Kresse, and A. Continenza, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.83.085201 83, 085201 (2011).
23. A. F. Izmaylov, E. N. Brothers, and G. E. Scuseria, J. Chem. Phys. 0021-9606 10.1063/1.2404667 125, 224105 (2006); (Pubitemid 44927406)
24. J. Heyd, J. E. Peralta, G. E. Scuseria, and R. L. Martin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2085170 123, 174101 (2005); (Pubitemid 41567389)
25. J. Heyd and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1668634 120, 7274 (2004);
26. J. Heyd and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1760074 121, 1187 (2004).
27. J. Pohl and K. Albe, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.3456161 108, 023509 (2010).
28. B. G. Janesko, T. M. Henderson, and G. E. Scuseria, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b812838c 11, 443 (2009);
29. T. M. Henderson, J. Paier, and G. E. Scuseria, Phys. Status Solidi B 0370-1972 10.1002/pssb.201046303 248, 767 (2011).
30. E. N. Brothers, A. F. Izmaylov, J. O. Normand, V. Barone, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2955460 129, 011102 (2008).
31. 2008 Featured Articles: (a) July 31, Solar Cell Material Can Soak Up More Sun, [http://www.newscientist.com]; (b) August 9, A Step Closer to a Next Generation of Solar Cells, [http://technology4life.wordpress.com]; (c) September 30, Technical Insights Report, Intermediate-Band Materials for Solar Cells, Profile of the work done on indium sulfide-based materials, [www.frost.com].
32. T. F. W. Barth and E. Posnjak, Z. Krist. 82, 325 (1932).
33. K. E. Sickafus and J. M. Wills, J. Am. Ceram. Soc. JACTAW 0002-7820 10.1111/j.1151-2916.1999.tb02241.x 82, 3279 (1999).
34. E. J. W. Verwey and E. L. Heilman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1746464 15, 174 (1947).
35. K. N. Kudin and G. E. Scuseria, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.61.16440 61, 16440 (2000).
36. K. N. Kudin and G. E. Scuseria, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(98)00468-0 289, 611 (1998).
37. K. N. Kudin and G. E. Scuseria, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(97)01329-8 283, 61 (1998).
38. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian 09 Revision A.1 (Gaussian Inc., Wallingford, CT, 2009).
39. R. Dennington II, T. Keith, and J. Millam, GaussView 5.0 (Semichem, Inc., Wallingford, CT, 2000).
40. W. Humphrey, A. Dalke, and K. Schulten, J. Mol. Graph. JMGRDV 0263-7855 10.1016/0263-7855(96)00018-5 14, 33 (1996), VMD-Visual Molecular Dynamics, version 1.8.7. (Pubitemid 26152973)
41. See supplemental material at [http://link.aps.org/supplemental/10.1103/ PhysRevB.83.205128] for modified basis sets, information about pseudopotential generation, and high resolution graphics of the 56-atom unit cells.
42. ICSD, Inorganic Crystallographic Structural Database [www.fiz-karlsruhe. de/icsd-web.html] (2010).
43. K. N. Kudin, G. E. Scuseria, and H. B. Schlegel, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1340578 114, 2919 (2001). (Pubitemid 32253407)
44. J. P. Perdew and Y. Wang, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.45.13244 45, 13244 (1992).
45. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys CJPHAD 0008-4204 10.1139/p80-159 58, 1200 (1980).
46. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
47. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.1396 78, 1396 (1997).
48. J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.146401 91, 146401 (2003).
49. Specifically, we use the HSEh parametrization (Ref. 19) of HSE06 (Ref. 20) and (Ref. 21), called by the gaussian keyword HSEh1PBE.
50. X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, P. Ghosez, M. Giantomassi, S. Goedecker, D. R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M. J. T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M. J. Verstraete, G. Zerah, and J. W. Zwanziger, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2009.07.007 180, 2582 (2009), abinit.
51. M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2007.07.020 42, 337 (2008). (Pubitemid 351335267)
52. G. B. Bachelet, D. R. Hamann, and M. Schluter, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.26.4199 26, 4199 (1982).
53. M. Fuchs and M. Scheffler, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/S0010-4655(98)00201-X 119, 67 (1999).
54. M. S. Hybertsen and S. G. Louie, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.34.5390 34, 5390 (1986).
55. R. W. Godby and R. J. Needs, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.62.1169 62, 1169 (1989).
56. S. N. Baek, T. S. Jeong, C. J. Youn, K. J. Hong, J. S. Park, D. C. Shin, and Y. T. Yoo, J. Cryst. Growth JCRGAE 0022-0248 10.1016/j.jcrysgro.2003.10.019 262, 259 (2004).
57. H. Nakanishi, Jpn. J. Appl. Phys. JAPLD8 0021-4922 10.1143/JJAP.19.103 19, 103 (1980).
58. S. I. Radautsan, V. F. Zhitar, I. G. Kosnichan, M. I. Shmiglyuk, Fiz. Tekh. Poluprovodn. 5 (1971) 2240;
59. S. I. Radautsan, V. F. Zhitar, I. G. Kosnichan, M. I. Shmiglyuk, Fiz. Tekh. Poluprovodn. Sov. Phys. Semicond. (English Transl.) 5 (1971) 1959.
60. W. Czaja and L. Krautsbauer, Phys. Status Solidi PSSBBD 0370-1972 10.1002/pssb.19690330116 33, 191 (1969).
61. M. R. Brown, M. D. Martin, and W. A. Shand, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/3/6/014 3, 1329 (1970).
62. Y. Li, R. Dillert, and D. Bahnemann, Thin Solid Films THSFAP 0040-6090 10.1016/j.tsf.2007.10.004 516, 4988 (2008). (Pubitemid 351601834)
63. J. Ruiz-Fuertes, D. Errandonea, F. J. Manjon, D. Martinez-Garcia, A. Segura, V. V. Ursaki, and I. M. Tiginyanu, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.2887992 103, 063710 (2008). (Pubitemid 351469585)
64. L. Betancourt, V. Sagredo, C. Rincon, and G. E. Delgado, Rev. Mex. Fis. 52, 164 (2006).
65. S.-J. Lee, J.-E. Kim, and H.-Y. Park, J. Mater. Res. JMREEE 0884-2914 10.1557/JMR.2003.0099 18, 733 (2003).
66. M. Marinelli, S. Baroni, and F. Meloni, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.38.8258 38, 8258 (1988).
67. M. Bohm, G. Huber, A. MacKinnon, and O. Madelung, Semiconductors Subvolume H: Physics of Ternary Compounds, Landolt-Bornstein Numerical Data and Functional Relationships in Science and Technology, New Series, Group III, Vol. 17 (Springer-Verlag, New York, 1985), and references therein. See p. 137.
68. G. van Veen and R. D. Beer, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(77)90171-8 38, 217 (1977).
69. H. Nakanishi, S. Endo, and T. Irie, J. Phys. (Paris) Colloq. 36, C3 (1975);
70. see also H. Nakanishi, S. Endo, and T. Irie, Jpn. J. Appl. Phys. 0021-4922 10.1143/JJAP.19.103 19, 103 (1980).
71. J. A. Beun, R. Nitsche, and M. Lichtensteiger, Physica PHYSAG 0031-8914 10.1016/0031-8914(60)90129-4 26, 647 (1960).
72. H. Koelmans and H. G. Grimmeiss, Physica PHYSAG 0031-8914 10.1016/0031-8914(59)90050-3 25, 1287 (1959).
73. T. Pisarkiewicz, K. Zakrzewska, and E. Leja, Thin Solid Films THSFAP 0040-6090 10.1016/0040-6090(87)90207-0 153, 479 (1987). (Pubitemid 18553687)
74. A. J. Nozik, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.6.453 6, 453 (1972).
75. D. R. Kammler, T. O. Mason, D. L. Young, T. J. Coutts, D. Ko, K. R. Poeppelmeier, and D. L. Williamson, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1410882 90, 5979 (2001). (Pubitemid 34046746)
76. E. Burstein, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.93.632 93, 632 (1954);
77. T. S. Moss, Proc. Phys. Soc. London, B 10.1088/0370-1301/67/10/306 67, 775 (1954).
78. L. N. Brewer, D. R. Kammler, T. O. Mason, and V. P. Dravid, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1340736 89, 951 (2001). (Pubitemid 33661841)
79. H. Hahn and W. Klinger, Z. Anorg. Allg. Chem. ZAACAB 0044-2313 10.1002/zaac.19502630406 263, 177 (1950).
80. I. Aguilera, P. Palacios, K. Sánchez, and P. Wahnón, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.81.075206 81, 075206 (2010).
81. N. Barreau, A. Mokrani, F. Couzinié-Devy, and J. Kessler, Thin Solid Films THSFAP 0040-6090 10.1016/j.tsf.2008.11.001 517, 2316 (2009).
82. N. Barreau, Solar Energy SRENA4 0038-092X 10.1016/j.solener.2008.08.008 83, 363 (2009).
83. F. Cerrina, C. Quaresima, I. Abbati, L. Braicovich, P. Picco, and G. Margaritondo, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(80)90436-6 33, 429 (1980). (Pubitemid 10477762)
84. S. K. Apte, S. N. Garaje, R. D. Bolade, J. D. Ambekar, M. V. Kulkarni, S. D. Naik, S. W. Gosavi, J. O. Baeg, and B. B. Kale, J. Mater. Chem. JMACEP 0959-9428 10.1039/c0jm00538j 20, 6095 (2010).
85. L. Schmicka, J. Harl, and G. Kresse, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3524336 134, 024116 (2011).
86. E. R. Batista, J. Heyd, R. G. Hennig, B. P. Uberuaga, R. L. Martin, G. E. Scuseria, C. J. Umrigar, and J. W. Wilkins, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.74.121102 74, 121102 (2006). (Pubitemid 44455374)
87. D. O. Scanlon, B. J. Morgan, G. W. Watson, and A. Walsh, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.103.096405 103, 096405 (2009).
88. S.-H. Wei and S. B. Zhang, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.63.045112 63, 045112 (2001).
89. M. Womes, J. C. Jumas, and J. Olivier-Fourcade, Solid State Commun. SSCOA4 0038-1098 10.1016/j.ssc.2004.04.050 131, 257 (2004).
90. N. Barreau, J. C. Bernède, S. Marsillac, and A. Mokrani, J. Cryst. Growth JCRGAE 0022-0248 10.1016/S0022-0248(01)02040-1 235, 439 (2002). (Pubitemid 34070393)
91. G. D. Price, S. L. Price, and J. K. Burdett, Phys. Chem. Miner. PCMIDU 0342-1791 10.1007/BF00309016 8, 69 (1982).
92. U. Schmocker, H. R. Boesch, and F. Waldner, Phys. Lett. PYLAAG 0375-9601 10.1016/0375-9601(72)90672-X 40A, 237 (1972).
93. R. J. Hill, J. R. Craig, and G. V. Gibbs, Phys. Chem. Miner. PCMIDU 0342-1791 10.1007/BF00307535 4, 317 (1979).
94. G. D. Price and N. L. Ross, The Stability of Minerals, Mineralogical Society Series Vol. 3 (Chapman & Hall, New York, 1992).
95. M. O'Keefe and B. G. Hyde, Cation Ordering and Electron Transfer Structure and Bonding 0081-5993 10.1007/BFb0111193 61, 77 (1985).
96. J. C. Deelman, Neues Jb. Miner. Monat. 7, 289 (1999).
97. T. Threlfall, Org. Proc. Res. Dev. PCMIDU 1083-6160 10.1021/op030026l 7, 1017 (2003). (Pubitemid 37543832)
98. A. Seko, K. Yuge, F. Oba, A. Kuwabara, and I. Tanaka, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.73.184117 73, 184117 (2006). (Pubitemid 43748894)
99. A. Putnis, Introduction to Mineral Sciences (Cambridge University Press, NY, NY 40 w. 20th Street 1992).
100. A. Seko, F. Oba, and I. Tanaka, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.81.054114 81, 054114 (2010).
101. H. Schmalzried, Z. Phys. Chem. 28, 203 (1961);
102. J. E. Wiedenborner, N. Stemple, and Y. Okaya, Acta Crystallogr. ACCRA9 0365-110X 10.1107/S0365110X66001816 20, 761 (1966).
103. V. Stevanović, M. d'Avezac, and A. Zunger, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.105.075501 105, 075501 (2010).
104. A. Seko, K. Yuge, F. Oba, A. Kuwabara, I. Tanaka, and T. Yamamoto, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.73.094116 73, 094116 (2006), and references therein. (Pubitemid 43412206)
105. A. Zunger, in Statistics and Dynamics of Alloy Phase Transformations, Rhodes, 1993, edited by, P. E. A. Turchi, and, A. Gonis, (Plenum, New York, 1994).
106. F. Semari, R. Khenata, M. Rabah, A. Bouhemadou, S. B. Omran, A. H. Reshak, and D. Rached, J. Solid State Chem. JSSCBI 0022-4596 10.1016/j.jssc.2010.09.022 183, 2818 (2010).
107. P. Palacios, I. Aguilera, K. Sánchez, J. C. Conesa, and P. Wahnón, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.046403 101, 046403 (2008).
108. B. Li, L. Zeng, and F. Zhang, Phys. Status Solidi A PSSABA 0031-8965 10.1002/pssa.200306770 201, 960 (2004).
109. V. V. Ursaki, F. Manjón, I. Tiginyanu, and V. E. Tezlevan, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/27/304 14, 6801 (2002). (Pubitemid 34784519)
110. S. Katsuki, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(81) 90454-3 39, 767 (1981). (Pubitemid 12439056)
111. M. Wakaki, O. Shintani, T. Ogawa, and T. Arai, Jpn. J. Appl. Phys. 19S3, 255 (1980).
112. D. Fiorani and S. Viticoli, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(79)90493-9 32, 889 (1979). (Pubitemid 10453296)
113. L. Gastaldi and A. Lapiccirella, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(79)90104-X 30, 223 (1979). (Pubitemid 10426106)
114. P. M. Sirimanne, N. Sonoyama, and T. Sakata, J. Solid State Chem. JSSCBI 0022-4596 10.1006/jssc.2000.8867 154, 476 (2000).
115. E. Fortin, S. Fafard, A. Anedda, F. Ledda, and A. Charlebois, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(91)90878-Y 77, 165 (1991).
116. R. Dedryvere, P. E. Lippens, J. C. Jumas, I. Lefebvre-Devos, and C. P. Vicente, Solid State Sci. SSSCFJ 1293-2558 10.1016/S1293-2558(00)01137-7 3, 267 (2001). (Pubitemid 32367076)
117. D. J. Singh, R. C. Rai, J. L. Musfeldt, S. Auluck, N. Singh, P. Khalifah, S. McClure, D. G. Mandrus, W. Shockley, and H. J. Queisser, Chem. Mater. CMATEX 0897-4756 10.1021/cm060160v 18, 2696 (2006). (Pubitemid 43864978)
118. L. Pisani, T. Maitra, and R. Valenti, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.73.205204 73, 205204 (2006). (Pubitemid 43748912)
119. F. Urbach, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.92.1324 92, 1324 (1953).
120. D. A. Drabold, Y. Li, B. Cai, and M. Zhang, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.83.045201 83, 045201 (2011), and references, therein.
121. W. Setywan and S. Curtarolo, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2010.05.010 49, 299 (2010).
122. N. Mansourian-Hadavi, S. Wansom, N. H. Perry, A. R. Nagaraja, T. O. Mason, L. H. Ye, and A. J. Freeman, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.81.075112 81, 075112 (2010).
123. S. Lopez, A. H. Romero, P. Rodriguez-Hernandez, and A. Munoz, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.79.214103 79, 214103 (2009).
124. F. Trani, J. Vidal, S. Botti, and M. A. L. Marques, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.82.085115 82, 085115 (2010);
125. F. Trani, J. Vidal, S. Botti, and M. A. L. Marques, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.83.039901 83, 039901 (E) (2011).
126. S. Botti, F. Sottile, N. Vast, V. Olevano, L. Reining, H. C. Weissker, A. Rubio, G. Onida, R. DelSole, and R. W. Godby, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.69.155112 69, 155112 (2004).
127. G. D. Mahan, Many Particle Physics (Physics of Solids and Liquids) 3rd ed. (Springer, 2000).
128. M. Wakaki, O. Shintani, T. Ogawa, and T. Arai, Jpn. J. Appl. Phys. JAPLD8 0021-4922 10.1143/JJAP.21.958 21, 958 (1982).
129. N. Syrbu, M. Bogdanash, and N. A. Moldovyan, Infrared Phys. Technol. IPTEEY 1350-4495 10.1016/S1350-4495(96)00012-6 37, 763 (1996). (Pubitemid 126371676)
130. J. Vidal, F. Trani, F. Bruneval, M. A. L. Marques, and S. Botti, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.104.136401 104, 136401 (2010).
131. A. Stroppa, M. Marsman, G. Kresse, and S. Picozzi, New J. Phys. NJOPFM 1367-2630 10.1088/1367-2630/12/9/093026 12, 13 (2010).
132. Y.-S. Kim, K. Hummer, and G. Kresse, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.80.035203 80, 035203 (2009).