Structural and thermodynamic properties of OsN2 from first-principles calculations

doi:10.1088/1674-1056/20/4/045101

Abstract We investigate the structural and thermodynamic properties of OsN₂ by a plane-wave pseudopotential density functional theory method. The obtained lattice constant, bulk modulus and cell volume per unit formula are consistent with the available theoretical data. Moreover, the pressure-induced phase transition of OsN₂ from pyrite structure to fluorite structure has been obtained. It is found that the transition pressure of OsN₂ at zero temperature is 67.2 GPa. The bulk modulus B as well as other thermodynamic quantities of fluorite OsN₂ (including the Grüneisen constant $\gamma$ and thermal expansion $\alpha$) on temperatures and pressures have also been obtained.

Keywords: transition phase thermodynamic properties density functional theory OsN₂

Received: 28 April 2010
Revised: 17 November 2010
Accepted manuscript online:

PACS:	51.30.+i	(Thermodynamic properties, equations of state)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	72.80.Ga	(Transition-metal compounds)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 10776022) and the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20090181110080).

Cite this article:

Liu Chun-Mei(刘春梅), Ge Ni-Na(葛妮娜), Fu Zhi-Jian(付志坚), Cheng Yan(程艳), and Zhu Jun(朱俊) Structural and thermodynamic properties of OsN₂ from first-principles calculations 2011 Chin. Phys. B 20 045101

[1]	Yu R and Zhang X F 2005 Phys. Rev. B 72 054103
[2]	Young A F, Sanloup C, Gregoryanz E, Scandolo S, Hemley R J and Mao H K 2006 Phys. Rev. Lett. 96 155501
[3]	Fan C Z, Zeng S Y, Li L X, Zhan Z J, Liu R P, Wang W K, Zhang P and Yao Y G 2006 Phys. Rev. B 74 125118
[4]	Wang Y X, Arai M and Sasaki T 2007 Appl. Phys. Lett. 90 061992
[5]	Chen Z W, Guo X J, Liu Z Y, Ma M Z, Jing Q, Li G, Zhang X Y, Li L X, Wang Q, Tian Y J and Liu R P 2007 Phys. Rev. B 75 054103
[6]	Wu Z J, Hao X F, Liu X J and Meng J 2007 Phys. Rev. B 75 054115
[7]	Hernández E R and Canadell E 2008 J. Mater. Chem. 18 2090
[8]	Zhang M, Wang M, Cui T, Ma Y M, Niu Y L and Zou G T 2008 J. Phys. Chem. Solids 69 2096
[9]	^Aberg D, Sadigh B, Crowhurst J and Goncharov A F 2008 Phys. Rev. Lett. 100 095501
[10]	Hernández A D, Montoya J A, Profeta G and Scandolo S 2008 Phys. Rev. B 77 092504
[11]	Payne M C, Teter M P, Allen D C, Arias T A and Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[12]	Milman V, Winkler B, White J A, Packard C J, Payne M C, Akhmatskaya E V and Nobes R H 2000 Int. J. Quantum Chem. 77 895
[13]	Murnaghan F D 1937 Am. J. Math. 49 235
[14]	Poirier J P and Tarantola A 1998 Phys. Earth Planet Int. 109 1
[15]	Blanco M A, Francisco E and Luana V 2004 Comput. Phys. Commun. 158 57
[16]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[17]	Vosko S H, Wilk L and Nussair M 1980 Can. J. Phys. 58 1200
[18]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[19]	Francisco E, Blanco M A and Sanjurjo G 2001 Phys. Rev. B 63 094107
[20]	Lu L Y, Chen X R, Cheng Y and Zhao J Z 2005 Solid State Commun. 136 152
[21]	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)
[22]	Blanco M A, Mart'hin P A, Francisco E, Recio J M and Franco R 1996 J. Mol. Struct. (Theochem.) 368 245
[23]	Flórez M, Recio J M, Francisco E, Blanco M A and Pendás A M 2002 Phys. Rev. B 66 144112
[24]	Cheng Y, Lu L Y, Jia O H and Chen X R 2008 Chin. Phys. B 17 1355
[25]	Zhang W, Cheng Y, Zhu J and Chen X R 2009 Chin. Phys. B 18 1207
[26]	Chang J, Cheng Y and Fu M 2010 J. At. Mol. Sci. 1 243
[27]	Fu Z J, Ji G F, Chen X R and Gou Q Q 2009 Commun. Theor. Phys. 51 1129 endfootnotesize

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Structural and thermodynamic properties of OsN₂ from first-principles calculations