Structure, elastic and dynamical properties of KN3 and RbN 3: A van der Waals density functional study

Solid State Sciences

Volumn 23, Issue , 2013, Pages 17-25

  Ramesh Babu, K ^a   Vaitheeswaran, G ^a  

^a UNIVERSITY OF HYDERABAD   (India)

Author keywords

Elastic constants; Thermodynamic properties; van der Waals interactions; Vibrational frequencies

Indexed keywords

BULK MECHANICAL PROPERTIES; DENSITY-FUNCTIONAL STUDY; DISPERSION CORRECTION; DYNAMICAL PROPERTIES; FIRST-PRINCIPLES STUDY; INTERMOLECULAR INTERACTIONS; PLANE-WAVE PSEUDOPOTENTIAL METHOD; VAN DER WAALS INTERACTIONS;

ALKALI METALS; ELASTIC CONSTANTS; ELASTIC MODULI; NITROGEN COMPOUNDS; THERMODYNAMIC PROPERTIES; VAN DER WAALS FORCES; VIBRATIONAL SPECTRA;

THERMOACOUSTICS;

EID: 84879836364     PISSN: 12932558     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.solidstatesciences.2013.05.017     Document Type: Article

References (63)

1. J. Akhavan The Chemistry of Explosives 2004 Royal Society of Chemistry Cambridge, UK
2. M.I. Eremets, M.Yu. Popov, I.A. Trojan, V.N. Denisov, R. Boehler, and R.J. Hemley J. Chem. Phys. 120 2004 10618
3. H.D. Fair, and R.F. Walker Energetic Materilas vol. 1 1977 Plenum Press New York
4. F.P. Bowden, and A.D. Yoffe Fast Reactions in Solids 1958 Butterworth Scientific Publications London, UK
5. B.L. Evans, A.D. Yoffe, and P. Gray Chem. Rev. 59 1959 515
6. U.Z. Muller Z. Anorg. Allg. Chem. 392 1972 159
7. Cheng Ji, Fuxiang Zhang, Dongbin Hou, Hongyang Zhu, Jianzhe Wu, Ming-Chien Chyu, Valery I. Levitas, and Yanzhang Maa J. Phys. Chem. Solids 72 2011 736
8. S.A. Medvedev, T. Palasyuk, I.A. Trojan, J. Evers, T.M. Klapötke, and M.I. Eremets Private Commun. 2011
9. K. Ramesh Babu, and G. Vaitheeswaran Chem. Phys. Lett. 533 2012 35
10. R.O. Jones, and O. Gunnasson Rev. Mod. Phys. 61 1989 689
11. A.B. Gordienko, Yu. N. Zhuravlev, and A.S. Poplavnoi Phys. Stat. Sol. B 198 1996 707
12. Ju Xuehai, Xiao Heming, and Ji Guangfu Chin. Sci. Bull. 47 2002 1180
13. A.B. Gordienko, Yu. N. Zhuravlev, and A.S. Poplavnoi Russ. Phys. J. 38 1995 1
14. Weihua Zhu, Jijun Xiao, and Xiao Heming J. Phys. Chem. B 110 2006 9856
15. G. Vaitheeswaran, and K. Ramesh Babu J. Chem. Sci. 124 2012 1391
16. K. Ramesh Babu, Ch. Bheema Lingam, Surya P. Tewari, and G. Vaitheeswaran J. Phys. Chem. A 115 2011 4521
17. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos Rev. Mod. Phys. 64 1992 1045
18. M. Segall, P. Lindan, M. Probert, C. Pickard, P. Hasnip, S. Clark, and M.J. Payne J. Phys.: Condens. Matter 14 2002 271
19. D. Vanderbilt Phys. Rev. B 41 1990 7892
20. G. Kresse, and J. Furthmuller Phys. Rev. B 54 1996 11169
21. T.H. Fischer, and J. Almolf J. Phys. Chem. 96 1992 9768
22. D.M. Ceperley, and B.J. Alder Phys. Rev. Lett. 45 1980 566
23. J.P. Perdew, and A. Zunger Phys. Rev. B 23 1981 5048
24. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
25. H.J. Monkhorst, and J. Pack Phys. Rev. B 13 1976 5188
26. X. Gonze Phys. Rev. B 55 1997 10337
27. K. Refson, P.R. Tulip, and S.J. Clarke Phys. Rev. B 73 2006 155114
28. F. Ortmann, F. Bechstedt, and W.G. Schmidt Phys. Rev. B 73 2006 205101
29. S. Grimme J. Comp. Chem. 27 2006 1787
30. A. Tkatchenko, and M. Scheffler Phys. Rev. Lett. 102 2009 073005
31. Ch. Bheema Lingam, K. Ramesh Babu, Surya P. Tewari, and G. Vaitheeswaran J. Comp. Chem. 33 2012 987
32. S. Appalakondaiah, G. Vaitheeswaran, S. Lebègue, N.E. Christensen, and A. Svane Phys. Rev. B 86 2012 035105
33. G.I. Csonka, John P. Perdew, Adrienn Ruzsinszky, Pier H.T. Philipsen, S. Lebègue, Joachim Paier, Oleg A. Vydrov, and J.G. Ángyán Phys. Rev. B 79 2009 155107
34. D. Errandonea, Ch. Ferrer-Roca, D. Martínez-Garcia, A. Segura, O. Gomis, A. Muñoz, P. Rodríguez-Hernández, J. López-Solano, S. Alconchel, and F. Sapiña Phys. Rev. B 82 2010 174105
35. T. Buĉko, J. Hafner, S. Lebègue, and J.G. Angyán J. Phys. Chem. A 114 2010 11814
36. M. Born, and K. Huang Dynamical Theory of Crystal Lattices 1998 Oxford University Press Oxford
37. Piotr Zielh'lskia, and Christian Marzluf J. Chem. Phys. 96 1992 1735
38. S. Haussuhl Z. fur. Krist. 21 1998 155
39. H. Neumann Cryst. Res. Technol. 39 2004 939
40. R. Hill Proc. Phys. Soc. Lond. A 65 1952 349
41. D. Errandonea, L. Gracia, A. Beltrán, A. Vegas, and Y. Meng Phys. Rev. B 84 2011 064103
42. S.F. Pugh Philos. Mag. 45 1954 823
43. P.W. Bridgman Proc. Am. Acad. Arts Sci. 64 2 1929 20
44. V. Kanchana, G. Vaitheeswaran, A. Svane, and A. Delin J. Phys.: Condens. Matter 18 2006 9615
45. V. Kanchana, G. Vaitheeswaran, and A. Svane J. Alloys and Compd. 455 2008 480
46. Z. Iqbal Phys. Lett. 41A 1972 17
47. J.J. Haycraft, L.L. Stevens, and C.J. Eckhardt J. Chem. Phys. 124 2006 024712
48. J.M. Winey, and Y.M. Gupta J. Appl. Phys. 90 2001 1669
49. C.S. Yoo, N.C. Holmes, P.C. Souers, C.J. Wu, F.H. Ree, and J.J. Dick J. Appl. Phys. 88 2000 70
50. M.E. Fine, L.D. Brown, and H.L. Marcus Scr. Metall. 18 1984 951
51. V. Krishna Mohan, and V.R. Pai Verneker Thermochim. Acta 17 1976 343
52. C.W.F.T. Pistorious J. Chem. Phys. 51 1969 6
53. R.S. Mulliken J. Chem. Phys. 23 1955 1833
54. N.E. Massa, S.S. Mitra, H. Prask, R.S. Singh, and S.F. Trevino J. Chem. Phys. 67 1977 173
55. C.E. Hathaway, and P.A. Temple Phys. Rev. B 3 1971 3497
56. J. Bryant, and R.L. Brooks III J. Chem. Phys. 43 1965 880
57. J. Govindarajan, and T.M. Haridasan Phys. Lett. A 28 10 1969 701
58. R.T. Lamoureux, and D.A. Dows Spectrochim. Acta 31A 1979 1945
59. Z. Iqbal J. Chem. Phys. 57 1972 2422
60. H.A. Papazian J. Chem. Phys. 34 1961 1614
61. M.A. Blanco, E. Francisco, and V. Luana Comput. Phys. Commun. 158 2004 57 72
62. S. Baroni, S. de Gironcoli, and A.D. Corso Rev. Mod. Phys. 73 2001 515
63. R.W. Carling, and E.F. Westrum Jr. J. Chem. Thermodyn. 10 1978 1181 1200