Transferable orthogonal tight-binding parameters for ZnS and CdS

Journal of Physics Condensed Matter

Volumn 22, Issue 29, 2010, Pages

  Bhattacharya, Somesh Kr ^a   Deodhar, Prajakta A ^a   Viswanatha, Ranjani ^b   Kshirsagar, Anjali ^a  

^a UNIVERSITY OF PUNE   (India)

^b UNIVERSITY OF ARKANSAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ANIONIC SPECIES; BASIS SETS; CALCULATION PROCEDURE; CDS; DIFFERENT LENGTH SCALE; DIFFERENT STRUCTURE; ELECTRON ENERGY SPECTRUM; FIRST PRINCIPLES METHOD; FULL POTENTIAL LINEAR AUGMENTED PLANE WAVES; LEAST SQUARE; ROCK SALT; STRUCTURAL ENVIRONMENT; TIGHT BINDING; TIGHT BINDING METHODS; TOTAL ENERGY; WURTZITES; ZINC BLENDE;

CADMIUM COMPOUNDS; CADMIUM SULFIDE; DATA STORAGE EQUIPMENT; DYES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; SPECTROSCOPY; ZINC; ZINC SULFIDE;

BINDING ENERGY;

EID: 77954323293     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/29/295304     Document Type: Article

References (27)

1. Slater J C and Koster G F 1954 Phys. Rev. 94 1498
2. Chelikowsky J R 2000 J. Phys. D: Appl. Phys. 33 R33
3. Vogl P, Hjalmarson H P and Dow J P 1990 J. Phys. Chem. Solids 44 365
4. Benkabou K, Aoumeur F Z, Abidi H and Amrane N 2003 Physica B 337 147
5. Pokrant S and Whaley K B 1999 Eur. Phys. J. D 6 225
6. Harrison W A 2004 Elementary Electronic Structure revised edn (Singapore: World Scientific)
7. Mehl M J and Papaconstantopoulos D A 1996 Phys. Rev. B 54 4519
8. Berstein N, Mehl M J and Papaconstantopoulos D A 2002 Phys. Rev. B 66 075212 and references therein
9. Cohen R E, Mehl M J and Papaconstantopoulos D A 1994 Phys. Rev. B 50 14694
10. Wei S-H and Zunger A 1988 Phys. Rev. B 37 8958
11. Sapra S, Santhi N and Sarma D D 2002 Phys. Rev. B 66 205202
12. Sapra S, Viswanatha R and Sarma D D 2003 J. Phys. D: Appl. Phys. 36 1595
13. Sapra S and Sarma S S 2004 Phys. Rev. B 69 125304
14. Viswanatha R, Sapra S, Saha-Dasgupta T and Sarma D D 2005 Phys. Rev. B 72 045333
15. Leahy C, Yu M, Jayanthi C S and Wu S Y 2006 Phys. Rev. B 74 155408
16. Blaha P, Schwarz K, Madsen G K H, Kvasnicka D and Luitz J 2001 An Augmented Plane Wave Plus Local Orbital Programme for Calculating Crystal Properties (Austria: Vienna University of Technology)
17. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
18. Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
19. Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
20. Mercer J L Jr and Chou M Y 1993 Phys. Rev. B 47 9366 and references there in
21. Mujica A, Rubio A, Mũoz A and Needs R J 2003 Rev. Mod. Phys. 75 863
22. Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
23. Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15
24. Blöchl P E 1994 Phys. Rev. B 50 17953
25. Kresse G and Joubert J 1999 Phys. Rev. B 59 1758
26. Kosugi N 1984 J. Comput. Phys. 55 426
27. Bhattacharya S K and Kshirsagar A 2007 Phys. Rev. B 75 035402