Ab-initio study of structural and vibrational properties of KN 3 under pressure

Chemical Physics Letters

Volumn 533, Issue , 2012, Pages 35-39

  Ramesh Babu, K ^a   Vaitheeswaran, G ^a  

^a UNIVERSITY OF HYDERABAD   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AZIDE ION; BENDING MODE FREQUENCY; DENSITY FUNCTIONAL THEORIES (DFT); DISPERSION CORRECTION; FIRST-PRINCIPLES CALCULATION; INTRAMOLECULAR INTERACTIONS; LATTICE MODES; PRESSURE INCREASE; SEMI-EMPIRICAL; STRUCTURAL STABILITIES; VAN DER WAALS INTERACTIONS; VIBRATIONAL PROPERTIES;

STABILITY; VAN DER WAALS FORCES;

DISPERSIONS;

EID: 84859529324     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2012.03.008     Document Type: Article

References (29)

1. B.L. Evans, A.D. Yoffe, and P. Gray Chem. Rev. 59 1959 515
2. H.D. Fair, and R.F. Walker Energetic Materilas vol. 1 1977 Plenum Press New York
3. F.P. Bowden, and A.D. Yoffe Fast Reactions in Solids 1958 Butterworth Scientific Publications London, UK
4. M.I. Eremets, R.J. Hemley, H.K. Mao, and E. Gregoryanz Nature 411 2001 170
5. M.I. Eremets, A.G. Gavriliuk, I.A. Trojan, D.A. Dzivenko, and R. Boehler Nat. Mat. 3 2004 558
6. M.I. Eremets, M. Yu. Popov, I.A. Trojan, V.N. Denisov, R. Boehler, and R.J. Hemley J. Chem. Phys. 120 2004 10618
7. S.A. Medvedev, I.A. Trojan, M.I. Eremets, T. Palasyuk, T.M. Klapötke, and J. Evers J. Phys.: Condens. Matt. 21 2009 195404
8. Dongbin Hou, Fuxiang Zhang, Cheng Ji, Trevor Hannon, Hongyang Zhu, Jianzhe Wu, and Yanzhang Ma Phys. Rev. B 84 2011 064127
9. Cheng Ji, Fuxiang Zhang, Dongbin Hou, Hongyang Zhu, Jianzhe Wu, Ming-ChienChyu, Valery I. Levitas, and Yanzhang Maa J. Phys. Chem. Solids 72 2011 736
10. S.A. Medvedev, T. Palasyuk, I.A. Trojan, J. Evers, T.M. Klapötke, M.I. Eremets, private communications, 2011.
11. K. Ramesh Babu, Ch. Bheema Lingam, Surya P. Tewari, and G. Vaitheeswaran J. Phys. Chem. A. 115 2011 4521
12. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos Rev. Mod. Phys. 64 1992 1045
13. M. Segall, P. Lindan, M. Probert, C. Pickard, P. Hasnip, S. Clark, and M.J. Payne J. Phys:. Cond. Matt. 14 2002 271
14. H.J. Monkhorst, and J. Pack Phys. Rev. B. 13 1976 5188
15. D. Vanderbilt Phys. Rev. B. 41 1990 7892
16. D.M. Ceperley, and B.J. Alder Phys. Rev. Lett. 45 1980 566
17. J.P. Perdew, and A. Zunger Phys. Rev. B. 23 1981 5048
18. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
19. S. Grimme J. Comp. Chem. 27 2006 1787
20. U.Z. Muller Z. Anorg. Allg. Chem. 392 1972 159
21. X. Gonze Phys. Rev. B. 55 1997 10337
22. K. Refson, P.R. Tulip, and S.J. Clarke Phys. Rev. B. 73 2006 155114
23. C.E. Hathaway, and Paul A. Temple Phys. Rev. B. 3 1971 3497
24. N.E. Massa, S.S. Mitra, H. Prask, R.S. Singh, and S.F. Trevino J. Chem. Phys. 67 1977 173
25. J. Bryant, and R.L. Brooks III J. Chem. Phys. 43 1965 880
26. R.T. Lamoureux, and D.A. Dows Spectrochim. Acta. 31A 1979 1945
27. Z. Iqbal J. Chem. Phys. 57 1972 2422
28. H. Papazian J. Chem. Phys. 34 1961 1614
29. W. Zhu, and H. Xiao J. Solid State Chem. 180 2007 3521