High-pressure lattice dynamics and thermodynamic properties of zinc-blende BN from first-principles calculation

Physics Letters, Section A: General, Atomic and Solid State Physics

Volumn 373, Issue 23-24, 2009, Pages 2082-2086

  Wang, HuanYou ^a,b   Xu, Hui ^a   Wang, XianChun ^c   Jiang, ChunZhi ^b  

^a CENTRAL SOUTH UNIVERSITY   (China)

^b XIANGNAN UNIVERSITY   (China)

^c HUNAN UNIVERSITY OF ARTS AND SCIENCE   (China)

Author keywords

First principle; Heat expansion; Lattice dynamics; Pressure

Indexed keywords

CALCULATIONS; DENSITY FUNCTIONAL THEORY; DYNAMICS; EQUATIONS OF STATE; EXPANSION; FREE ENERGY; LATTICE VIBRATIONS; PERTURBATION TECHNIQUES; PHONONS; PRESSURE; THERMAL EXPANSION; ZINC; ZINC SULFIDE;

EQUATION OF STATE; FIRST PRINCIPLES; FIRST-PRINCIPLES CALCULATION; HEAT EXPANSION; LINEAR THERMAL EXPANSION COEFFICIENTS; PERTURBATION THEORY; PHONON DISPERSIONS; THEORETICAL CALCULATIONS;

LATTICE THEORY;

EID: 67349114839     PISSN: 03759601     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physleta.2009.04.030     Document Type: Article

References (25)

1. Doll G.L. Properties of Group III Nitrides (1994), INSPEC, IEE, London
2. Reich S., Ferrari A.C., Arenal R., Loiseau A., Bello I., and Robertson J. Phys. Rev. B 71 (2005) 205201
3. Solozhenko V.L., Häusermann D., and Mezouar M. Appl. Phys. Lett. 72 (1998) 1691
4. Datchi F., Dewaele A., Le Godec Y., and Loubeyre P. Phys. Rev. B 75 (2007) 214104
5. Glen A.S., and Bartram S.F. J. Appl. Phys. 46 (1975) 89
6. Alexander F.G., Crowhurst J.C., and Dewhurst J.K. Phys. Rev. B 75 (2007) 224114
7. Zhong Y., Sun H., and Chen C. Phys. Rev. B 73 (2006) 144115
8. Pässler R. J. Appl. Phys. 101 (2007) 093513
9. Cai J., and Chen N. Phys. Rev. B 75 (2007) 134109
10. Ohba N., Miwa K., Nagasako N., and Fukumoto A. Phys. Rev. B 63 (2001) 115207
11. Tütüncü H.M., and Srivastava G.P. Phys. Rev. B 62 (2000) 5028
12. Baroni S., Giannozzi P., and Testa A. Phys. Rev. Lett. 58 (1987) 1861
13. Giannozzi P., de Gironcoli S., Pavone P., and Baroni S. Phys. Rev. B 43 (1991) 7231
14. Gonze X. http://www.abinit.org
15. Gonze X., et al. Comput. Mater. Sci. 25 (2002) 478
16. Payne M.C., Teter M.P., Allan D.C., Arias T.A., and Jonannopoulos J.D. Rev. Mod. Phys. 64 (1992) 1045
17. Troullier N., and Martins J.L. Phys. Rev. B 43 (1991) 1993
18. Knittle E., Wentzcovitsch R.M., Jeanloz R., and Cohen M.L. Nature (London) 337 (1989) 349
19. Goncharov A.F., et al. Phys. Rev. B 75 (2007) 224114
20. Janotti A., and Wei S.-H. Phys. Rev. B 64 (2001) 174107
21. Tütüncü H.M., Baci S., Srivastava G.P., Albudak A.T., and Ugur G. Phys. Rev. B 71 (2005) 195309
22. Giannozzi P., and de Gironcoli S. Phys. Rev. B 43 (1990) 7231
23. Goni A.R., Siegle H., and Syassen K. Phys. Rev. B 64 (2001) 035205
24. Kremer R.K., Cardona M., and Schmitt E. Phys. Rev. B 72 (2005) 075209
25. Cardona M., Kremer R.K., Lauck R., and Siegle G. Phys. Rev. B 76 (2007) 075211