Structural, electronic and thermodynamic properties of cubic Zn 3N2 under high pressure from first-principles calculations

Physica B: Condensed Matter

Volumn 406, Issue 5, 2011, Pages 1182-1186

  Li, Zuo ^a   Wang, Pu ^a   Chen, Haihua ^b   Cheng, Xinlu ^b  

^a GUIZHOU UNIVERSITY OF ENGINEERING SCIENCE   (China)

^b SICHUAN UNIVERSITY   (China)

Author keywords

Electronic property; High pressure; Structural change; Thermodynamic; Zn 3N2

Indexed keywords

AB INITIO; AMBIENT PRESSURES; BAND GAPS; COVALENT CHARACTER; DIRECT BAND GAP; EXPERIMENTAL DATA; FIRST-PRINCIPLES CALCULATION; HEAT CAPACITIES; HIGH PRESSURE; LOCAL DENSITY; MULLIKEN POPULATION ANALYSIS; PRESSURE COEFFICIENTS; PSEUDOPOTENTIALS; SECOND ORDERS; STRUCTURAL CHANGE; STRUCTURAL PARAMETER; TEMPERATURE INCREASE; THEORETICAL RESULT; ZN 3N2;

APPROXIMATION THEORY; DEBYE TEMPERATURE; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ENERGY GAP; HYDROSTATIC PRESSURE; LOCAL DENSITY APPROXIMATION; STRUCTURAL PROPERTIES; THERMODYNAMICS; ZINC; ZINC COMPOUNDS;

TEMPERATURE;

EID: 79951557424     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2011.01.001     Document Type: Article

References (30)

1. R. Juza, and H.Z. Hahn Anorg. Allg. Chem. 224 1940 125
2. D.E. Partin, D.J. Williams, and M. OKeeffe J. Solid State Chem. 132 1997 56
3. F.J. Zong, H.L. Ma, J. Ma, W. Du, X.J. Zhang, H.D. Xiao, F. Ji, and C.S. Xue Appl. Phys. Lett. 87 2005 233104
4. D. Wang, Y.C. Liu, R. Mu, J.Y. Zhang, Y.M. Lu, D.Z. Shen, and X.W. Fan J. Phys.: Condens. Matter 16 2004 4635
5. R.Q. Zhang, Y.H. Lifshitz, and S.T. Lee Adv. Mater. 15 2003 635
6. M. Futsuhara, K. Yoshioka, and O. Takai Thin Solid Films 322 1998 274
7. K. Kuriyama, Y. Takahashi, and F. Sunohara Phys. Rev. B 48 1993 2781
8. F.J. Zong, H.L. Ma, W. Du, J. Ma, X.J. Zhang, H.D. Xiao, F. Ji, and C.S. Xue Appl. Surf. Sci. 252 2006 7583
9. J.G. Zhao, L.X. Yang, S.J. You, F.Y. Li, C.Q. Jin, and J. Liu Physica B 405 2010 1836
10. P. Ordejon, E. Artacho, and J.M. Soler Phys. Rev. B 53 1996 10441
11. D. Sanchez-Portal, P. Ordejon, E. Artacho, and J.M. Soler Int. J. Quantum Chem. 65 1997 53
12. J.M. Soler, E. Artacho, J.D. Gale, and A. Garcia J. Phys.: Condens. Matter 14 2002 2745
13. P. Hohenberg, and W. Kohn Phys. Rev. B 136 1964 864
14. W. Kohn, and L.J. Sham Phys. Rev. A 140 1965 1133
15. D.M. Ceperley, and B.J. Alder Phys. Rev. Lett. 45 1980 566
16. N. Troullier, and J.L Martins Phys. Rev. B 43 1991 1993
17. H. Monkhorst, and J. Pack Phys. Rev. B 13 1976 5188
18. R. Long, Y. Dai, L. Yu, M. Guo, and B.b. Huang J. Phys. Chem. B 111 2007 3379
19. R.S. Mulliken J. Chem. Phys. 23 1955 1833
20. R.S. Mulliken J. Chem. Phys. 23 1955 1841
21. R.S. Mulliken J. Chem. Phys. 23 1955 2338
22. R.S. Mulliken J. Chem. Phys. 23 1955 2343
23. M.A. Blanco, E. Francisco, and V. Luana Comput. Phys. Commun. 158 2004 57
24. M.A. Blanco, A.M. Pends, E. Francisco, J.M. Recio, and R. Franco J. Mol. Struct. (THEOCHEM) 368 1996 245
25. M. Flrez, J.M. Recio, E. Francisco, M.A. Blanco, and A.M. Pends Phys. Rev. B 66 2002 144112
26. E. Francisco, J.M. Recio, M.A. Blanco, and A.Martn Pends J. Phys. Chem. A 102 1998 1595
27. E. Francisco, M.A. Blanco, and G. Sanjurjo Phys. Rev. B 63 2001 094107
28. F. Reif Fundamentals of Statistical and Thermal Physics 1965 Mc Graw-Hill New York p. 294
29. P.K. Lam., M.Y. Chou, and M.L. Cohen J. Phys. C: Solid State Phys. 17 1984 2065
30. O.L. Anderson J. Phys. Chem. Solids 24 1963 909