First principles calculations on the effect of pressure on SiH 4(H 2) 2

Solid State Communications

Volumn 152, Issue 10, 2012, Pages 873-877

  Shanavas, K V ^a,b   Poswal, H K ^a   Sharma, Surinder M ^a  

^a BHABHA ATOMIC RESEARCH CENTRE   (India)

^b UNIVERSITY OF MISSOURI   (United States)

Author keywords

A. Molecular solid; D. Phase transitions; E. First principles; E. High pressure

Indexed keywords

ANTI-BONDING STATE; CHARGE-DENSITY ANALYSIS; E. HIGH PRESSURE; EFFECT OF PRESSURE; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; HYDROGEN ATOMS; LOW PRESSURES; MODEL CALCULATIONS; MOLECULAR SOLID; QUANTUM MOLECULAR DYNAMICS; RAPID CHANGES; THERMAL FLUCTUATIONS; THREE-STEP PROCESS;

MOLECULAR DYNAMICS;

PRESSURE EFFECTS;

EID: 84863412574     PISSN: 00381098     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssc.2012.02.012     Document Type: Article

References (33)

1. E. Wigner, and H.B. Huntington J. Chem. Phys. 764 1935 3
2. E. Babaev, A. Sudbo, and N.W. Ashcroft Nature 431 7009 2004 666
3. K.A. Johnson, and N.W. Ashcroft Nature 403 2000 632
4. M.S.R.M. Martin Phys. Rev. Lett. 84 2000 6070
5. N.W. Ashcroft Phys. Rev. Lett. 92 2004 187002
6. N.W. Ashcroft Phys. Rev. B 41 1990 10963
7. G. Gao, A.R. Oganov, A. Bergara, M. Martinez-Canales, T. Cui, T. Iitaka, Y. Ma, and G. Zou Phys. Rev. Lett. 101 2008 107002
8. M. Martinez-Canales, A.R. Oganov, Y. Ma, Y. Yan, A.O. Lyakhov, and A. Bergara Phys. Rev. Lett. 102 2009 087005
9. G. Gao, A.R. Oganov, P. Li, Z. Li, H. Wang, T. Cui, Y. Ma, A. Bergara, A.O. Lyakhov, T. Iitaka, and G. Zou Proc. Natl. Acad. Sci. USA 107 4 2010 1317 1320
10. J. Feng, W. Grochala, T. Jaron, R. Hoffmann, A. Bergara, and N.W. Ashcroft Phys. Rev. Lett. 96 2006 017006
11. Y. Yao, J.S. Tse, and Y.M.K. Tanaka Eur. Phys. Lett. 78 2007 37003
12. D.Y. Kim, R.H. Scheicher, S. Lebegue, J. Prasongkit, B. Arnaud, M. Alouani, and R. Ahuja Proc. Natl. Acad. Sci. USA 105 2008 16454
13. X.J. Chen, V.V. Struzhkin, Y. Song, A.F. Goncharov, M. Ahart, Z. Liu, H.K. Mao, and R.J. Hemley Proc. Natl. Acad. Sci. USA 105 2008 20
14. M.I. Eremets, I.A. Trojan, S.A. Medvedev, J.S. Tse, and Y. Yao Science 319 2008 1506
15. S. Wang, H. Mao, X.J. Chen, and W.L. Mao Proc. Natl. Acad. Sci. USA 106 2009 14763
16. M.S. Somayazulu, L.W. Finger, R.J. Hemley, and H.K. Mao Science 271 1996 1400
17. T.A. Strbel, M. Somayazulu, and R.J. Hemley Phys. Rev. Lett. 103 2009 065701
18. Y. Li, G. Gao, Q. Li, Y. Ma, and G. Zou Phys. Rev. B 82 2010 064104
19. Y. Li, G. Gao, Y. Xie, Y. Ma, T. Cui, and G. Zou Proc. Natl. Acad. Sci. USA 107 2010 15708
20. M. Ramzan, S. Lebgue, and R. Ahuja Phys. Rev. B 81 2010 233103
21. X.-Q. Chen, S. Wang, W.L. Mao, and C.L. Fu Phys. Rev. B 82 2010 104115
22. K. Michel, Y. Liu, and V. Ozolins Phys. Rev. B. 82 2010 174103
23. W.-L. Yim, J. Tse, and T. Iitak Phys. Rev. Lett. 105 2010 215501
24. O. Degtyareva, J. Proctor, C.L. Guillaume, E. Gregoryanz, and M. Hanfland Solid State Commun. 149 2009 1583
25. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 R558
26. G. Kresse, and J. Furthmller Phys. Rev. B 54 1996 11169
27. P.E. Blchl Phys. Rev. B 50 1994 17953
28. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
29. M. Lazzeri, and F. Mauri Phys. Rev. Lett. 90 2003 036401
30. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A.D. Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, and R.M. Wentzcovitch J. Phys. Condens. Matter 21 2009 395502
31. K. Delaney, C. Pierleoni, and D. Ceperley Phys. Rev. Lett. 97 2006 235702
32. Y. Okamoto, and A. Oshiyama Phys. Rev. B 56 1997 R10016
33. G. Henkelman, A. Arnaldsson, and H. Jónsson Comput. Mater. Sci. 36 2006 254