Structural and thermodynamic properties of OsN2 from first-principles calculations

Chinese Physics B

Volumn 20, Issue 4, 2011, Pages

  Liu, Chun Mei ^a   Ge, Ni Na ^a   Fu, Zhi Jian ^a   Cheng, Yan ^a   Zhu, Jun ^a  

^a SICHUAN UNIVERSITY   (China)

Author keywords

density functional theory; OsN2; thermodynamic properties; transition phase

Indexed keywords

A-PLANE; BULK MODULUS; CELL VOLUME; DENSITY FUNCTIONAL THEORY METHODS; FIRST-PRINCIPLES CALCULATION; FLUORITE STRUCTURE; OSN2; PER UNIT; PRESSURE-INDUCED PHASE TRANSITION; PSEUDOPOTENTIALS; THERMODYNAMIC QUANTITIES; TRANSITION PHASE; TRANSITION PRESSURE; ZERO TEMPERATURES;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELASTIC MODULI; FLUORSPAR; STRUCTURAL PROPERTIES; THERMAL EXPANSION; THERMODYNAMICS;

PHASE TRANSITIONS;

EID: 79955697017     PISSN: 16741056     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-1056/20/4/045101     Document Type: Article

References (27)

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. Herńandez 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. berg D, Sadigh B, Crowhurst J and Goncharov A F 2008 Phys. Rev. Lett. 100 095501
10. Herńandez 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, Martín 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 Pends 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