Structural, vibrational, and quasiparticle band structure of 1,1-diamino-2,2-dinitroethelene from ab initio calculations

Journal of Chemical Physics

Volumn 140, Issue 1, 2014, Pages

  Appalakondaiah, S ^a   Vaitheeswaran, G ^a   Lebegue S ^b  

^a UNIVERSITY OF HYDERABAD   (India)

^b UNIVERSITÉ DE LORRAINE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ENERGY GAP; GROUND STATE; HYDROGEN BONDS; MOLECULAR CRYSTALS; MOLECULAR STRUCTURE; VAN DER WAALS FORCES;

AB INITIO CALCULATIONS; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; HIGH ENERGY DENSITY MATERIALS; INTERMOLECULAR INTERACTIONS; QUASIPARTICLE BAND STRUCTURES; QUASIPARTICLE CALCULATIONS; VAN DER WAALS INTERACTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 84891872089     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4855056     Document Type: Article

References (60)

1. D. Mathieu, J. Phys. Chem. A 116, 1794 (2012). 10.1021/jp209730a
2. M. Anniyappan, M. B. Talawar, G. M. Gore, S. Venugopalan, and B. R. Gandhe, J. Hazard. Mater. 137, 812 (2006). 10.1016/j.jhazmat.2006.03.034
3. N. V. Latypov, J. Bergman, A. Langlet, U. Wellmar, and U. Bemm, Tetrahedron 54, 11525 (1998). 10.1016/S0040-4020(98)00673-5
4. U. Bemm and H. Östmark, Acta Crystallogr. C 54, 1997 (1998). 10.1107/S0108270198007987
5. S. M. Peiris, C. P. Wong, and F. J. Zerilli, J. Chem. Phys. 120, 8060 (2004). 10.1063/1.1690754
6. P. B. Kempa and M. Herrmann, Part. Part. Syst. Charact. 22, 418 (2005). 10.1002/ppsc.200501006
7. J. Evers, T. M. Klapötke, P. Mayer, G. Oehlinger, and J. Welhch, Inorg. Chem. 45, 4996 (2006). 10.1021/ic052150m
8. M. Pravica, M. Galley, C. Park, H. Ruiz, and J. Wojno, High Press. Res. 31, 80 (2011). 10.1080/08957959.2010.523002
9. Xue-zhong Fan, Ji-zhen Li, and Zi-ru Liu, J. Phys. Chem. A 111, 13291 (2007). 10.1021/jp075889l
10. Hong-Xu Gao, Feng-Qi Zhao, Rong-Zu Hu, Qin Pan, Bo-Zhou Wang, Xu-Wu Yang, Yin Gao, Sheng-Li Gao, Chin. J. Chem. 24, 177 (2006). 10.1002/cjoc.200690034
11. M. Pravica, Y. Liu, J. Robinson, N. Velisavlijevic, Z. Liu, and M. Galley, J. Appl. Phys. 111, 103534 (2012). 10.1063/1.4722350
12. M. M. Bishop, R. S. Chellappa, M. Pravica, J. Coe, Z. Liu, D. Dattlebaum, Y. Vohra, and N. Velisavlijevic, J. Chem. Phys. 137, 174304 (2012). 10.1063/1.4759448
13. Z. A. Dreger, Y. Tao, and Y. M. Gupta, Chem. Phys. Lett. 584, 83 (2013). 10.1016/j.cplett.2013.08.070
14. Margaret-Jane Crawford, Jürgen Evers, Michael Göbel, Thomas M. Klapötke, Peter Mayer, Gilbert Oehlinger, and Jan M. Welch, Propellants Explos. Pyrotech. 32, 478 (2007). 10.1002/prep.200700240
15. M. M. Kuklja, E. V. Stefanovich, and A. B. Kunz, J. Chem. Phys. 112, 3417 (2000). 10.1063/1.480922
16. S. N. Rashkeev, M. M. Kuklja, and F. J. Zerilli, Appl. Phys. Lett. 82, 1371 (2003). 10.1063/1.1557768
17. M. M. Kuklja, F. J. Zerilli, and S. M. Peiris, J. Chem. Phys. 118, 11073 (2003). 10.1063/1.1576211
18. F. J. Zerilli and M. M. Kuklja, J. Phys. Chem. A 110, 5173 (2006). 10.1021/jp0605754
19. M. M. Kuklja, S. N. Rashkeev, and F. J. Zerilli, Appl. Phys. Lett. 89, 071904 (2006). 10.1063/1.2335680
20. M. M. Kuklja and S. N. Rashkeev, Appl. Phys. Lett. 90, 151913 (2007). 10.1063/1.2719031
21. A. V. Kimmel, P. V. Sushko, A. L. Shluger, and M. M. Kuklja, J. Phys. Chem. A 112, 4496 (2008). 10.1021/jp800930d
22. F. J. Zerilli and M. M. Kuklja, J. Phys. Chem. A 111, 1721 (2007). 10.1021/jp067709y
23. A. V. Kimmel, P. V. Sushko, A. L. Shluger, and M. M. Kuklja, J. Chem. Phys. 126, 234711 (2007). 10.1063/1.2741530
24. M. M. Kuklja and S. N. Rashkeev, Phys. Rev. B 75, 104111 (2007). 10.1103/PhysRevB.75.104111
25. M. M. Kuklja and S. N. Rashkeev, J. Phys. Chem. C Lett. 113, 17 (2009). 10.1021/jp808367r
26. A. V. Kimmel, D. M. Ramo, P. V. Sushko, A. L. Shluger, and M. M. Kuklja, Phys. Rev. B 80, 134108 (2009). 10.1103/PhysRevB.80.134108
27. M. M. Kuklja and S. N. Rashkeev, J. Energ. Mater. 28, 66 (2010). 10.1080/07370651003639397
28. A. Gindulyte, L. Massa, L. Huang, and J. Karle, J. Phys. Chem. A 103, 11045 (1999). 10.1021/jp991794a
29. D. C. Sorescu, J. A. Boatz, and D. L. Thompson, J. Phys. Chem. A 105, 5010 (2001). 10.1021/jp010289m
30. Xue-Hai Ju, He-Ming Xiao, and Qi-Ying Xia, J. Chem. Phys 119, 10247 (2003). 10.1063/1.1618735
31. Anguang Hu, Brian Larade, Hakima Abou-Rachid, Louis-Simon Lussier, and Hong Guo, Propellants Explos. Pyrotech. 31, 355 (2006). 10.1002/prep.200600048
32. J. Zhao and H. Liu, Comput. Mater. Sci. 42, 698 (2008). 10.1016/j.commatsci.2007.10.008
33. Z. Zheng, J. Xu, and J. Zhao, High Press. Res. 30, 301 (2010). 10.1080/08957959.2010.485390
34. D. C. Sorescu and B. M. Rice, J. Phys. Chem. C 114, 6734 (2010). 10.1021/jp100379a
35. A. C. Landerville, M. W. Conroy, M. M. Budzevich, Y. Lin, C. T. White, and I. I. Oleynik, Appl. Phys. Lett. 97, 251908 (2010). 10.1063/1.3526754
36. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992). 10.1103/RevModPhys.64.1045
37. M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, and M. C. Payne, J. Phys.: Condens. Matter 14, 2717 (2002). 10.1088/0953-8984/14/11/301
38. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). 10.1103/PhysRevB.41.7892
39. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
40. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
41. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
42. S. Grimme, J. Comput. Chem. 27, 1787 (2006). 10.1002/jcc.20495
43. A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009). 10.1103/PhysRevLett.102.073005
44. F. Ortmann, F. Bechstedt, and W. G. Schmidt, Phys. Rev. B 73, 205101 (2006). 10.1103/PhysRevB.73.205101
45. H. J. Monkhorst and J. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
46. L. Hedin, Phys. Rev. 139, A796 (1965). 10.1103/PhysRev.139.A796
47. L. Hedin and S. Lundquist, Solid State Physics, edited by, H. Ehrenreich, F. Seitz, and, D. Turnbull, (Academic, New York, 1969), Vol. 23.
48. S. Lebègue, B. Arnaud, M. Alouani, and P. E. Blochl, Phys. Rev. B 67, 155208 (2003). 10.1103/PhysRevB.67.155208
49. R. H. Scheicher, D. Y. Kim, S. Lebègue, B. Arnaud, M. Alouani, and R. Ahuja, Appl. Phys. Lett. 92, 201903 (2008). 10.1063/1.2931083
50. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
51. S. Appalakondaiah, G. Vaitheeswaran, and S. Lebègue, J. Chem. Phys. 138, 184705 (2013). 10.1063/1.4803479
52. J. Joseph and E. D. Jemmis, J. Am. Chem. Soc. 129, 4620 (2007). 10.1021/ja067545z
53. X. Li, L. Liu, and H. B. Schlegel, J. Am. Chem. Soc. 124, 9639 (2002). 10.1021/ja020213j
54. W. Zhu and H. Ziao, Struct. Chem. 21, 657-665 (2010). 10.1007/s11224-010-9596-8
55. J. Heyd, G. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003). 10.1063/1.1564060
56. A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. Scuseria, J. Chem. Phys. 125, 224106 (2006). 10.1063/1.2404663
57. F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009). 10.1103/PhysRevLett.102.226401
58. D. Koller, F. Tran, and P. Blaha, Phys. Rev. B 83, 195134 (2011). 10.1103/PhysRevB.83.195134
59. J. P. Perdew and M. Levy, Phys. Rev. Lett. 51, 1884-1887 (1983). 10.1103/PhysRevLett.51.1884
60. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689-746 (1989). 10.1103/RevModPhys.61.689