First-principles calculations for electronic, optical and thermodynamic properties of ZnS

Chinese Physics B

Volumn 17, Issue 10, 2008, Pages 3867-3874

  Hu, Cui E ^a   Zeng, Zhao Yi ^a   Cheng, Yan ^a   Chen, Xiang Rong ^a,b   Cai, Ling Cang ^c  

^a SICHUAN UNIVERSITY   (China)

^b INTERNATIONAL CENTRE FOR MATERIALS PHYSICS   (China)

^c RESEARCH CENTER OF LASER FUSION   (China)

Author keywords

Density functional theory; Electronic structure; Optical property; Thermodynamics property

Indexed keywords

ELECTRONIC STRUCTURE; EQUATIONS OF STATE; OPTICAL PROPERTIES; THERMODYNAMIC PROPERTIES; THERMODYNAMICS; ZINC; ZINC SULFIDE;

COMPLEX DIELECTRIC FUNCTIONS; CRITICAL POINTS; EXPERIMENTAL DATUMS; FIRST-PRINCIPLES CALCULATIONS; HEAT CAPACITIES; OPTICAL-; SEMI-CONDUCTORS; WURTZITE;

DENSITY FUNCTIONAL THEORY;

EID: 56349096421     PISSN: 16741056     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-1056/17/10/053     Document Type: Article

References (32)

1. Van der Walle C G 1993 Wide-band-gap Semiconductors (Amsterdam: North-Holland)
2. Ma H, Ma G H, Wang W J, Gao X X and Ma H L 2008 Chin. Phys. B 17 1280
3. Xue L A and Raj R 1990 J. Mater. Sci. Lett. 9 818
4. Ding Y, Wang X D and Wang Z L 2004 Chem. Phys. Lett. 398 32
5. Chiang T C, Prank K H, Freund H J, Goldmann A, Himpsel F J, Karlsson U, Leckey R C, Schnieder W D, Koch E E and Bornstein L 1994 Electronic Structure of Solids: Photoemission Spectra and Related Data New Series, Group III vol 23 (Berlin: Springer) Part A
6. Geng B Y, Liu X W, Du Q B, Wei X W and Zhang L D 2006 Appl. Phys. Lett. 88 163104
7. Bellotti E, Brennan K F, Wang R and Ruden P R 1997 J. Appl. Phys. 82 2961
8. Cardona M and Harbeke G 1965 Phys. Rev. A 137 1467
9. Ebina A, Fukunaga E and Takahashi T 1975 Phys. Rev. B 12 687
10. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
11. Hammer B, Hansen L B and Norskov J K 1999 Phys. Rev. B 59 7413
12. Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
13. Payne M C, Teter M P, Allen D C, Arias T A and Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
14. Blanco M A, Francisco E and Luana V 2004 Comput. Phys. Commun. 158 57
15. Maradudin A A, Montroll E W, Weiss G H and Ipatova I P 1971 Theory of Lattice Dynamics in the Harmonic Approximation (New York: Academic Press)
16. Lu L Y, Chen X R, Yu B R and Gou Q Q 2006 Chin. Phys. 15 802
17. Hao Y J, Cheng Y, Wang Y J and Chen X R 2007 Chin. Phys. 16 217
18. Hu C E, Sun L L, Zeng Z Y and Chen X R 2008 Chin. Phys. Lett. 25 675
19. Ves S, Schwarz U, Christensen N E, Syassen K and Cardona M 1990 Phys. Rev. B 42 9113
20. Li Q and Wang C 2003 Appl. Phys. Lett. 83 359
21. Martins J L, Troullier N and Wei S H 1991 Phys. Rev. B 43 2213
22. Khenata R, Bouhemadou A, Sahnoun M, Reshak A H, Baltache H and Rabah M 2006 Comput. Mater. Sci. 38 29
23. Rabah M, Abbar B, Al-Douri Y, Bouhafs B and Sahraoui B 2003 Mater. Sci. Eng. B 100 163
24. Gilbert B, Frazer B H, Zhang H, Huang F, Banfleld J F, Haskel D, Lang J C, Srajer G and Stasio G D 2002 Phys. Rev. B 66 245205
25. Onida G, Reining L and Rubio A 2002 Rev. Mod. Phys. 74 601
26. Fahy S, Chang K J, Louis S G and Cohen M L 1987 Phys. Rev. B 35 5856
27. Wright K and Gale J D 2004 Phys. Rev. B 70 035211
28. Wang C S and Klein B M 1981 Phys. Rev. B 24 3417
29. Talwar D N 1981 Phys. Rev. B 24 741
30. Cline C F, Dunegan H L and Henderson G W 1967 J. Appl. Phys. 38 1944
31. Benkabou F, Aourag H and Certier M 2000 Mater. Chem. Phys. 66 10
32. Kagayama H M and Soma T 1986 Phys. Status Solidi B 134 101