Density functional theoretical study of the structural, electronic and lattice dynamical properties of platinum pernitride

Physica B: Condensed Matter

Volumn 406, Issue 11, 2011, Pages 2143-2147

  Soni, Himadri R ^a   Gupta, Sanjay D ^a   Gupta, Sanjeev K ^b   Jha, Prafulla K ^a  

^a BHAVNAGAR UNIVERSITY   (India)

^b UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

Author keywords

Electronic band structure; First principles; Phonons; Platinum pernitride; Pyrite

Indexed keywords

BULK MODULUS; CORRELATION FUNCTIONALS; DENSITY FUNCTIONALS; DYNAMICAL CALCULATIONS; ELECTRONIC BAND STRUCTURE; EXCHANGE CORRELATIONS; FIRST PRINCIPLES; LATTICE DYNAMICAL PROPERTIES; LINEAR VARIATION; NARROW GAP; PLANE WAVE; PLATINUM NITRIDE; PRESSURE VARIATIONS; PSEUDOPOTENTIALS; RAMAN ACTIVE MODES; RAMAN DATA; RAMAN-ACTIVE PHONON; THEORETICAL CALCULATIONS; THEORETICAL STUDY; ZONE-CENTER PHONONS;

BAND STRUCTURE; ELASTIC MODULI; ELECTRONIC STRUCTURE; LATTICE CONSTANTS; LATTICE VIBRATIONS; NITRIDES; PHONONS; PLATINUM;

DENSITY FUNCTIONAL THEORY;

EID: 79955046264     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2011.03.018     Document Type: Article

References (43)

1. E. Gregoryanz, C. Sanloup, M. Somayazulu, J. Badro, G. Fiquet, H.K. Mao, and R.J. Hemley Nat. Mater. 3 2004 294
2. J.C. Crowhurst, A.F. Goncharov, B. Sadigh, C.L. Evans, P.G. Morrall, J.L. Ferreira, and A.J. Nelson Science 311 2006 1275
3. B.R. Sahu, and L. Kleinman Phys. Rev. B 71 2005 041101 (R)
4. B.R. Sahu, and L. Kleinman Phys. Rev. B 71 2005 209904 (E)
5. B.R. Sahu, and L. Kleinman Phys. Rev. B 71 2005 119901 (R)
6. J. Uddin, and G.E. Scuseria Phys. Rev. B 72 2005 035101
7. J. Uddin, and G.E. Scuseria Phys. Rev. B 72 2005 119902 (E)
8. M.B. Kanoun, and S. Goumri-Said Phys. Rev. B 72 2005 113103
9. C.Z. Fan, L. Sun, J. Zhang, Y. Jia, Z. Wei, R. Liu, S. Zeng, and W. Wang Chin Sci. Bull. 50 2005 1079
10. R. Yu, and X.F. Zhang Appl. Phys. Lett. 86 2005 121913
11. R. Yu, and X.F. Zhang Phys. Rev. B 72 2005 054103
12. S.K.R. Patil, S.V. Khare, B.R. Tuttle, J.K. Boarding, and S. Kodambakara Phys. Rev. B 73 2006 104118
13. C.Z. Fan, L. Sun, J. Zhang, Y. Jia, Z. Wei, R. Liu, S. Zeng, and W. Wang China Phys. Lett. 22 2005 2637
14. R. Yu, Q. Zhan, and X.F. Zhang Appl. Phys. Lett. 88 2006 051913
15. C.Z. Fan, S.Y. Zeng, L.X. Li, Z.J. Zhan, R.P. Liu, W.K. Wang, P. Zhang, and Y.G. Yao Phys. Rev. B 74 2006 125118
16. H.Y. Gou, L. Hou, J.W. Zhang, G.F. Sun, L.H. Gao, and F.M. Gao Appl. Phys. Lett. 89 2006 141910
17. Z.W. Chen, X.J. Guo, Z.Y. Liu, M.Z. Mao, Q. Jing, G. Li, X.Y. Zhang, L.X. Li, Q. Wang, Y.J. Tian, and R.P. Liu Phys. Rev. B 75 2007 054101
18. L.H. Yu, K.L. Yao, Z.L. Liu, and Y.S. Zhang Physica B 399 2007 50
19. F. Peng, H. Fu, and X. Yang Physica B 403 2008 2851
20. H. Fu, W.F. Liu, F. Peng, and T. Gao Physica B 404 2009 41
21. N. Bettahar, S. Benalia, D. Rached, M. Ameri, R. Khenata, H. Baltache, and H. Rached J. Alloys Compd. 478 2009 297
22. M. Rabah, D. Rached, R. Khenata, N. Moulay, and A. Zenati Solid State Commun. 149 2009 941
23. D. Aberg, B. Sadigh, J. Crowhurst, and A.F. Goncharov Phys. Rev. Lett. 100 2008 095501
24. X. Zhang, G. Trimarchi, and A. Zunger Phys. Rev. B 79 2009 092102
25. A.F. Young, J.A. Montoya, C. Sanloup, M. Lazzeri, E. Gregoryanz., and S. Scandolo Phys. Rev. B 73 2006 153102
26. A.F. Young, C. Sanloup, E. Gregoryanz, S. Scandolo, R.J. Hemely, and H.K. Mao Phys. Rev. Lett. 96 2006 155501
27. J.A. Montoya, A.D. Hernandez, C. Sanloup, E. Gregoryanz, and S. Scandolo Appl. Phys. Lett. 90 2007 01199
28. Y.X. Wang, M. Arai, and T. Sasaki Appl. Phys. Lett. 90 2007 061992
29. M. Wessel, and R. Dronskowski J. Am. Chem. Soc. 132 2010 2421
30. J. Crowhurst, A. Goncharov, in: Proceedings of the Joint 20th AIRPAT 43rd EHPRG International Conference on High Pressure and Techonology, FZK, Kalsruhe, 2005.
31. M. Meier, and R. Weihrich Chem. Phys. Lett. 461 2008 38
32. A. Yildiz, U. Akinci, O. Gulseren, and I. Sokmen J. Phys. Condens. Matter 21 2009 485403
33. W. Chen, J.S. Tse, and J.Z. Jiang Solid State Commun. 150 2010 181
34. S. Baroni, A.D. Corso, S. de Gironcoli, P. Giannozzi, 〈 http://www.pwscf.org 〉.
35. The Abinit Code is a common project of the University Catholique de Louvain, Corning Incorporated, and other contributions, 〈 http://www.abinit.org 〉.
36. P.K. Jha, S.D. Gupta, S.K. Gupta, D. Kirin, Int. J. Mod. Phys. B, in press
37. H.R. Soni, S.K. Gupta, M. Talati, P.K. Jha, unpublished.
38. P. Hohenberg, and W. Kohn Phys. Rev. 136 1964 B864
39. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 A1133
40. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
41. S. Baroni, S. Gironcoli, A. De, Corso Dal, and P. Giannozzi Rev. Mod. Phys. 73 2001 515
42. F.D. Murnaghan Proc. Natl. Acad. Sci. U. S. A. 50 1944 667
43. P. Lukashev, and W.R.L. Lambrecht Phys. Rev. B 70 2004 245205