A first-principles study of the electronic structure of the sulvanite compounds

Physica B: Condensed Matter

Volumn 407, Issue 6, 2012, Pages 985-991

  Osorio Guillen J M ^a   Espinosa Garcia W F ^a  

^a UNIVERSIDAD DE ANTIOQUIA   (Colombia)

Author keywords

Crystal binding; Electronic structure; First principles calculations; Semiconductors

Indexed keywords

CONDUCTION-BAND MINIMUM; COVALENT SEMICONDUCTORS; CRYSTAL BINDING; ELECTRON LOCALISATION FUNCTIONS; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; GROUP FIVES; INDIRECT BAND GAP; P-TYPE; POTENTIAL APPLICATIONS; TOTAL ENERGY CALCULATION; TRANSPARENT CONDUCTORS; VALENCE-BAND MAXIMUMS; X-POINT;

CONDUCTION BANDS; ELECTRONIC STRUCTURE; SEMICONDUCTOR MATERIALS;

CALCULATIONS;

EID: 84856749819     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2011.12.126     Document Type: Article

References (34)

1. C.G. Granqvist, A. Azens, A. Hjelm, and L. Kullman Sol. Energy 63 1998 199
2. Y. Nakato, K. Kai, and K. Kawabe Sol. Energy Mater. Sol. Cells 37 1995 323
3. T.T. Emons, J. Li, and L.F. Nazar J. Am. Chem. Soc. 124 2002 8517
4. Y. He, and J. Kanicki Appl. Phys. Lett. 76 2002 661
5. J.F. Wager Science 300 2003 1245
6. J.H.W. de Witt J. Sol. State. Chem. 20 1977 143
7. L.E. Halliburton, N.C. Giles, N.Y. Garces, and M. Luo Appl. Phys. Lett. 87 2005 172108
8. C.G. van de Walle Phys. Rev. Lett. 85 2000 1012
9. D.C. Look, G.C. Farlow, P. Reunchan, and S. Limpijumnong Phys. Rev. Lett. 95 2005 225502
10. S. Lany, and A. Zunger Phys. Rev. Lett 98 2007 045501
11. J. Osorio-Guillén, S. Lany, and A. Zunger Phys. Rev. Lett. 100 2008 036601
12. A.N. Banerjee, and K.K. Chattopadhyay Prog. Cryst. Growth Charact. Mater. 50 2005 52
13. S. Lany, J.M. Osorio-Guillén, and A. Zunger Phys. Rev. B 75 2007 241203 (R)
14. D. Petritis, G. Martinez, C. Levy-Clement, and O. Gorochov Phys. Rev. B 23 1981 6773
15. C. Mujica, G. Carvajal, J. Llanos, and O. Wittke Z. Kristallgr. New Cryst. Struct. 213 1998 12
16. M. Kars, A. Rebbah, and H. Rebbah Acta Crystallogr. E 61 2005 i180
17. G.E. Delgado, J.E. Contreras, A.J. Mora, S. Durán, M. Muñoz, and P. Grima-Gallardo Acta Phys. Pol. A 120 2011 468
18. J. Tate, P. Newhouse, R. Kykyneshi, and P. Hersh Thin Solid Films 516 2008 5795
19. P. Newhouse, P. Hersh, A. Zakutayev, and A. Richard Thin Solid Films 517 2009 2473
20. H. Arribart, and B. Sapoval Electrochim. Acta 24 1978 751
21. G. Cressy, C.M.B. Henderson, and G. van der Laan Phys. Chem. Miner. 20 1993 111
22. D.A. McKeown, I.S. Muller, K.S. Matlack, and I.L. Pegg J. Non-Crystal. Solids 298 2002 160
23. W.F. Espinosa-García, C.M. Ruiz-Tobón, and J.M. Osorio-Guillén Physica B 406 2011 3788
24. P. Blöchl Phys. Rev. B 50 1994 17953
25. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
26. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
27. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
28. W. Tang, E. Sanville, and G. Henkelman J. Phys.: Condens. Matter 21 2009 084204
29. A. Savin, O. Jepsen, J. Flad, and O.K. Andersen Angew. Chem. Int. Ed. Engl. 31 1992 187
30. J. Osorio-Guillén, S. Simak, Y. Wang, B. Johansson, and R. Ahuja Solid State Commun. 123 2002 257
31. A.D. Becke, and K.E. Edgecombe J. Chem. Phys. 92 1990 5397
32. B. Silvi, and A. Savin Nature 371 1994 683
33. R.F. Bader Atoms in Molecules: A Quantum Theory 1990 Oxford University Press New York
34. P. Mori-Sánchez, A. Martín-Pendas, and V. Luaña J. Am. Chem. Soc. 124 2002 14721