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

doi:10.1088/1674-1056/20/4/047103

Abstract An investigation of the electronic, elastic and thermodynamic properties of VC under high pressure has been conducted using first-principles calculations based on density functional theory (DFT) with the plane-wave basis set, as implemented in the CASTEP code. At elevated pressures, VC is predicted to undergo a structural transition from a relatively open NaCl-type structure to a more dense CsCl-type one. The predicted transition pressure is 520 GPa. The elastic constant, Debye temperature and heat capacity each as a function of pressure and/or temperature of VC are presented for the first time.

Keywords: high pressure first-principles calculations elastic property phase transition

Received: 16 October 2010
Revised: 23 November 2010
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	61.50.Ks	(Crystallographic aspects of phase transformations; pressure effects)
	65.40.Ba	(Heat capacity)

Fund: Project supported by China Postdoctoral Science Foundation (Grant No. 20090450924), the National Natural Science Foundation of China (Grant Nos. 50771090 and 50821001), and Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20101333120012).

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Hao Ai-Min(郝爱民), Zhou Tie-Jun(周铁军), Zhu Yan(朱岩), Zhang Xin-Yu(张新宇), and Liu Ri-Ping(刘日平) First-principles investigation of the electronic, elastic and thermodynamic properties of VC under high pressure 2011 Chin. Phys. B 20 047103

[1]	Levy R B and Boudart M 1973 Science 181 547
[2]	Häglund 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, C^oté M, Cohen M L and Louie S G 1999 Phys. Rev. B 60 6343
[5]	Vi nes 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 Lua na V 2004 Comput. Phys. Commun. 158 57
[13]	Flórez M, Recio J M, Francisco E, Blanco M A and Pendás 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]	Gökovglu 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 endfootnotesize

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

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