PL EN


Preferences help
enabled [disable] Abstract
Number of results
Journal
2010 | 8 | 4 | 628-633
Article title

First-principles study of zinc-blende to rocksalt phase transition in BN

Content
Title variants
Languages of publication
EN
Abstracts
EN
The structural, electronic and elastic properties of the cubic boron nitride (BN) compound are investigated by a first-principle pseudopotential method. The calculations show that the structural phase transition from the zinc-blende(ZB) structure to the rocksalt (RS) structure occurs at a transition pressure of 1088 GPa and with a volume reduction of 3.1%. Both the ZB and RS structures of BN have indirect gaps, with energy gaps of 4.80 eV and 2.11 eV, respectively. The positive pressure derivative of the indirect band gap (Γ-X) energy for the the ZB phase and the predicted ultrahigh metallization pressure are attributed to the absence of d occupations in the valence bands. The increase of the shear modulus with increasing pressure implies that the lattice stability becomes higher when BN is compressed.
Publisher
Journal
Year
Volume
8
Issue
4
Pages
628-633
Physical description
Dates
published
1 - 8 - 2010
online
22 - 5 - 2010
References
  • [1] F. P. Bundy, R. H. Wentorf Jr, J. Chem. Phys. 38, 1144 (1963) http://dx.doi.org/10.1063/1.1733815[Crossref]
  • [2] T, Soma, A, Sawaoka, S, Saito, Mater. Res. Bull. 7, 755 (1974) http://dx.doi.org/10.1016/0025-5408(74)90110-X[Crossref]
  • [3] E. K, Takahashi, A, T, Lino, A. C, Ferranz, J. R, Leite, Phys. Rev. B 41, 1691 (1990) http://dx.doi.org/10.1103/PhysRevB.41.1691[Crossref]
  • [4] Z, Catellani, M, Posternak, A, Balderreschi, A. J, Freeman, Phys. Rev. B 36, 6105 (1987) http://dx.doi.org/10.1103/PhysRevB.36.6105[Crossref]
  • [5] E, Knittle, R. M, Wenzcovitch, R, Jeansloz, M. L, Cohen, Nature 337, 349 (1989) http://dx.doi.org/10.1038/337349a0[Crossref]
  • [6] N. Bouarissa, Phys. Status Solidi B 231, 391 (2002) http://dx.doi.org/10.1002/1521-3951(200206)231:2<391::AID-PSSB391>3.0.CO;2-J[Crossref]
  • [7] R. Ahmed, Fazal-e-Aleem, S. J, Hashemifar, H. Akbarzadeh, Physica B 400, 297 (2007) http://dx.doi.org/10.1016/j.physb.2007.08.012[Crossref]
  • [8] S, Saib, N. Bouarissa, J. Alloy. Compd. 448, 11 (2008) http://dx.doi.org/10.1016/j.jallcom.2006.10.023[Crossref]
  • [9] Y. Al-Douri, Solid State Commun. 132, 465 (2004) http://dx.doi.org/10.1016/j.ssc.2004.08.020[Crossref]
  • [10] R. M, Wenzcovitch, S, Fahy, M. L, Cohen, S. G, Louie, Phys. Rev. B 38, 6191 (1988) http://dx.doi.org/10.1103/PhysRevB.38.6191[Crossref]
  • [11] R. M, Wenzcovitch, M. L, Cohen, P. K, Lam, Phys. Rev. B 36, 6058 (1987) http://dx.doi.org/10.1103/PhysRevB.36.6058[Crossref]
  • [12] A, Zaoui, F, El Haj Hassan, J. Phys.-Condens. Mat. 13, 253 (2001) http://dx.doi.org/10.1088/0953-8984/13/2/303[Crossref]
  • [13] N. E, Christensen, I. Gorczyca, Phys. Rev. B 50, 4397 (1994) http://dx.doi.org/10.1103/PhysRevB.50.4397[Crossref]
  • [14] M. C, Payne, M. P, Teter, D. C, Allan, T. A, Arias, J. D, Joannopolos, Rev. Mod. Phys. 64, 1045 (1992) http://dx.doi.org/10.1103/RevModPhys.64.1045[Crossref]
  • [15] J. P, Perdew, K, Burke, M, Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) http://dx.doi.org/10.1103/PhysRevLett.77.3865[Crossref]
  • [16] N, Troullier, J. L, Martins, Phys. Rev. B 43, 1993 (1991) http://dx.doi.org/10.1103/PhysRevB.43.1993[Crossref]
  • [17] H. J, Monkhorst, J. D, Pack, Phys. Rev. B 13, 5188 (1976) http://dx.doi.org/10.1103/PhysRevB.13.5188[Crossref]
  • [18] F, Birch, J. Geophys. Res. 83, 1257 (1978) http://dx.doi.org/10.1029/JB083iB03p01257[Crossref]
  • [19] Y, -N Xu, W. Y, Ching, Phys. Rev. B 44, 7787 (1991) http://dx.doi.org/10.1103/PhysRevB.44.7787[Crossref]
  • [20] P. R. Hernández, M. G, Diaz, A, Muñoz, Phys. Rev. B 51, 14705 (1995) http://dx.doi.org/10.1103/PhysRevB.51.14705[Crossref]
  • [21] R. M. Wentzcovitch, K. J, Chang, M. L, Cohen, Phys. Rev. B 34, 1071 (1986) http://dx.doi.org/10.1103/PhysRevB.34.1071[Crossref]
  • [22] S. Fahy, K. J. Chang, S. G. Louie, M. L. Cohen, Phys. Rev. B 35, 5856 (1987) http://dx.doi.org/10.1103/PhysRevB.35.5856[Crossref]
  • [23] J. C, Boettger, Phys. Rev. B 33, 6788 (1986) http://dx.doi.org/10.1103/PhysRevB.33.6788[Crossref]
  • [24] A, Lazicki et al., Phys. Rev. Lett. 95, 165503 (2005) http://dx.doi.org/10.1103/PhysRevLett.95.165503[Crossref]
  • [25] M, Grimsditch, E. S, Zouboulis, A, Polian, J. Appl. Phys. 76, 832 (1994) http://dx.doi.org/10.1063/1.357757[Crossref]
  • [26] V. A, Pesin, Sverkhtverdye Materialy 6, 5 (1980)
  • [27] P. E. V, Camp, V. E. V, Doren, J. T, Devreese, Phys. Status Solidi B 146, 573 (1988) http://dx.doi.org/10.1002/pssb.2221460218[Crossref]
  • [28] W, Sekkal, B, Bouhafs, H. Aourag, M, Certier, J. Phys.-Condens. Mat. 10, 4975 (1998) http://dx.doi.org/10.1088/0953-8984/10/23/006[Crossref]
  • [29] K, Karch, F, Bechstedt, Phys. Rev. B 56, 7404 (1997) http://dx.doi.org/10.1103/PhysRevB.56.7404[Crossref]
  • [30] Landolt-Börnstein New Series, Group III, Vol, 17 (Springer, Berlin, 1982)
  • [31] M. P, Surh, S. G, Louie, M. L, Cohen, Phys. Rev. B 43, 9126 (1991) http://dx.doi.org/10.1103/PhysRevB.43.9126[Crossref]
  • [32] M, Ferhat, A, Zaoui, M, Certier, H. Aourag, Physica B 252, 229 (1998) http://dx.doi.org/10.1016/S0921-4526(98)00149-5[Crossref]
  • [33] H, Bross, R, Bader, Phys. Status Solidi B 191, 369 (1995) http://dx.doi.org/10.1002/pssb.2221910212[Crossref]
  • [34] K. T, Park, K, Terakura, N, Hamada, J. Phys. C Solid State 20, 1241 (1987) http://dx.doi.org/10.1088/0022-3719/20/9/014[Crossref]
  • [35] V. A, Fomichev, M. A, Rumsh, J. Chem. Phys. 48, 555 (1968) http://dx.doi.org/10.1063/1.1668682[Crossref]
  • [36] K, Kim, W. R. L, Lambrecht, B, Segall, Phys. Rev. B 53, 16310 (1996) http://dx.doi.org/10.1103/PhysRevB.53.16310[Crossref]
Document Type
Publication order reference
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11534-009-0111-z
Identifiers
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.