First-principles investigation of the electronic, elastic and thermodynamic properties of VC under high pressure

Chinese Physics B

Volumn 20, Issue 4, 2011, Pages

  Hao, Ai Min ^a,b   Zhou, Tie Jun ^b   Zhu, Yan ^a,b   Zhang, Xin Yu ^a   Liu, Ri Ping ^a  

^a YANSHAN UNIVERSITY   (China)

^b HEBEI NORMAL UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

elastic property; first principles calculations; high pressure; phase transition

Indexed keywords

ELASTIC PROPERTIES; ELEVATED PRESSURE; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES INVESTIGATIONS; FUNCTION OF PRESSURE; HEAT CAPACITIES; HIGH PRESSURE; PLANE-WAVE BASIS SET; STRUCTURAL TRANSITIONS; TRANSITION PRESSURE; TYPE STRUCTURES;

CALCULATIONS; DEBYE TEMPERATURE; DENSITY FUNCTIONAL THEORY; ELASTICITY; SODIUM CHLORIDE;

PHASE TRANSITIONS;

EID: 79955699729     PISSN: 16741056     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-1056/20/4/047103     Document Type: Article

References (29)

1. Levy R B and Boudart M 1973 Science 181 547
2. Häaglund J, Guillermet A F, Grimvall G and Körling M 1993 Phys. Rev. B 48 11685
3. Jhi S, Ihm J, Louie S G and Cohen M L 1999 Nature 399 132
4. Grossman J C, Mizel A, Cté M, Cohen M L and Louie S G 1999 Phys. Rev. B 60 6343
5. Vĩes F, Sousa C, Liu P, Rodriguez J A and Illas F 2005 J. Chem. Phys. 122 174709
6. Das T, Deb S and Mookerjee A 2005 Physica B 367 6
7. Vojvodic A and Ruberto C 2010 J. Phys.: Condens. Matter 22 375501
8. Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Condens. Matter 14 2717
9. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
10. Francis G P and Payne M C 1990 J. Phys.: Condens. Matter 2 4395
11. Fast L, Wills J M, Johansson B and Eriksson O 1995 Phys. Rev. B 51 17431
12. Blanco M A, Francisco E and Luãa V 2004 Comput. Phys. Commun. 158 57
13. Flórez M, Recio J M, Francisco E, Blanco M A and Pends A M 2002 Phys. Rev. B 66 144112
14. Chang J, Chen X R, Zhang W and Zhu J 2008 Chin. Phys. B 17 1377
15. Zhu J, Yu J X, Wang Y J, Chen X R and Jing G F 2008 Chin. Phys. B 17 2216
16. Francisco E, Blanco M A and Sanjurjo G 2001 Phys. Rev. B 63 094107
17. Birch F 1978 J. Geophys. Res. 83 1257
18. Siegel D J, Hector Jr L G and Adams J B 2003 Phys. Rev. B 67 092105
19. Nakamura K and Yashima M 2008 Mater. Sci. Eng. B 148 69
20. Gubanov V A, Ivanovsky A L and Zhukov V P 1994 Electronic Structure of Refractory Carbides and Nitrides (Cambridge: Cambridge University Press)
21. Ma Y, Eremets M, Oganov A R, Xie Y, Trojan I, Medvedev S, Lyakhov A O, Valle M and Prakapenka V 2009 Nature 458 182
22. Ma Y, Oganov A R, Li Z, Xie Y and Kotakoski J 2009 Phys. Rev. Lett. 102 065501
23. Xie Y, Oganov A R and Ma Y 2010 Phys. Rev. Lett. 104 177005
24. Gao G, Oganov A R, Li P, Li Z, Wang H, Cui T, Ma Y, Bergara A, Lyakhov A O, Litaka T and Zou G 2010 Proc. Natl. Acad. Sci. USA 107 1317
25. Gökolu G 2008 J. Phys. Chem. Solids 69 2924
26. Sin'ko G V and Smirnov N A 2002 J. Phys.: Condens. Matter 14 6989
27. Pugh S F 1954 Phil. Mag. 45 823
28. Vaitheeswaran G, Kanchana V, Kumar R S, Cornelius A L, Nicol M F, Svane A, Delin A and Johansson B 2007 Phys. Rev. B 76 014107
29. Tvergaard V and Hutchinson J W 1988 J. Am. Ceram. Soc. 71 157