Electron correlation decides the stability of cubic versus hexagonal boron nitride

Physical Review B - Condensed Matter and Materials Physics

Volumn 83, Issue 3, 2011, Pages

  Halo, Migen ^a   Pisani, Cesare ^a   Maschio, Lorenzo ^a   Casassa, Silvia ^a   Schütz, Martin ^b   Usvyat, Denis ^b  

^a UNIVERSITY OF TURIN   (Italy)

^b UNIVERSITY OF REGENSBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79551614322     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.83.035117     Document Type: Article

References (60)

1. R. H. Wentorf, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1745964 26, 956 (1957).
2. E. Rapoport, Ann. Chim. (Paris) 10, 607 (1985).
3. A. F. Goncharov, J. C. Crowhurst, J. K. Dewhurst, S. Sharma, C.Sanloup, E. Gregoryanz, N. Guignot, and M. Mezouar, Phys. Rev. B JCPSA6 1098-0121 10.1103/PhysRevB.75.224114 75, 224114 (2007).
4. H. R. Philipp and E. A. Taft, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.127.159 127, 159 (1962).
5. A. Rubio, J. L. Corkill, and M. L. Cohen, Phys. Rev. B PHRVAO 1098-0121 10.1103/PhysRevB.49.5081 49, 5081 (1994).
6. X. Blase, A. Rubio, S. G. Louie, and M. L. Cohen, Europhys. Lett. EULEEJ 0295-5075 10.1209/0295-5075/28/5/007 28, 335 (1994).
7. N. G. Chopra, R. J. Luyken, K. Cherrey, V. H. Crespi, M. L. Cohen, S. G. Louie, and A. Zettl, Science SCIEAS 0036-8075 10.1126/science.269.5226.966 269, 966 (1995).
8. E. Knittle, R. M. (Pubitemid 19312020)
9. V. L. Solozhenko and V. Z. Turkevich, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp984682c 103, 2903 (1999).
10. V. L. Solozhenko, High Press. Res. HPRSEL 0895-7959 10.1080/ 08957959508200884 13, 199 (1995).
11. E. Kim and C. Chen, Phys. Lett. A PYLAAG 0375-9601 10.1016/j.physleta. 2004.04.053 326, 442 (2004).
12. W. J. Yu, W. M. Lau, S. P. Chan, Z. F. Liu, and Q. Q. Zheng, Phys. Rev. B PYLAAG 1098-0121 10.1103/PhysRevB.67.014108 67, 014108 (2003).
13. T. E. Mosuang and J. E. Lowther, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/S0022-3697(00)00254-7 63, 363 (2002). (Pubitemid 33110246)
14. G. Kern, G. Kresse, and J. Hafner, Phys. Rev. B JPCSAW 1098-0121 10.1103/PhysRevB.59.8551 59, 8551 (1999).
15. K. Albe, Phys. Rev. B JPCSAW 1098-0121 10.1103/PhysRevB.55.6203 55, 6203 (1997).
16. J. Furthmüller, J. Hafner, and G. Kresse, Phys. Rev. B JPCSAW 1098-0121 10.1103/PhysRevB.50.15606 50, 15606 (1994).
17. R. Ahmed, F. Aleem, S. J. Hashemifar, and H. Akbarzadeh, Physica B PHYBE3 0921-4526 10.1016/j.physb.2007.08.012 400, 297 (2007). (Pubitemid 47538950)
18. M. Topsakal, E. Aktürk, and S. Ciraci, Phys. Rev. B PHYBE3 1098-0121 10.1103/PhysRevB.79.115442 79, 115442 (2009).
19. A. Janotti, S. H. Wei, and D. J. Singh, Phys. Rev. B PHYBE3 1098-0121 10.1103/PhysRevB.64.174107 64, 174107 (2001).
20. Y.-N. Xu and W. Y. Ching, Phys. Rev. B 1098-0121 10.1103/PhysRevB.44.7787 44, 7787 (1991).
21. H. Rydberg, M. Dion, N. Jacobson, and E. Schroeder, Mater. Sci. Eng. C MSCEEE 0928-4931 10.1016/j.msec.2003.09.116 23, 721 (2003) (Pubitemid 37507264)
22. e-print arXiv: cond-mat/0307017.
23. G. K. H. Madsen, L. Ferrighi, and B. Hammer, Phys. Chem. Lett. MSCEEE 1948-7185 10.1021/jz9002422 1, 515 (2010).
24. Y. Zhao and D. G. Truhlar, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2370993 125, 194101 (2006). (Pubitemid 44867314)
25. R. Demichelis, B. Civalleri, P. D'Arco, and R. Dovesi, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.22574 110, 2260 (2010).
26. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.136406 100, 136406 (2008). (Pubitemid 351503187)
27. Y. Zhao and D. G. Truhlar, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2912068 128, 184109 (2008). (Pubitemid 351707231)
28. Z. Wu and R. E. Cohen, Phys. Rev. B JCPSA6 1098-0121 10.1103/PhysRevB.73. 235116 73, 235116 (2006). (Pubitemid 43912045)
29. C. Pisani, L. Maschio, S. Casassa, M. Halo, M. Schütz, and D.Usvyat, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.20975 29, 2113 (2008).
30. A. Erba and M. Halo, CRYSCOR09 User's Manual, Università di Torino, Torino, [http://www.cryscor.unito.it].
31. P. Pulay and S. Saebø, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF00526697 69, 357 (1986).
32. M. Schütz, G. Hetzer, and H. J. Werner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479957 111, 5691 (1999).
33. H. Stoll, Phys. Rev. B JCPSA6 1098-0121 10.1103/PhysRevB.46.6700 46, 6700 (1992).
34. A. Hermann and P. Schwerdtfeger, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.183005 101, 183005 (2008).
35. N. Gaston, B. Paulus, U. Wedig, and M. Jansen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.226404 100, 226404 (2008).
36. S. J. Nolan, P. J. Bygrave, N. L. Allan, and F. R. Manby, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/22/7/074201 22, 074201 (2010).
37. L. Maschio, D. Usvyat, and B. Civalleri, CrystEngComm 1466-8033 10.1039/c002580a 12, 2429 (2010).
38. A. Grüneis, M. Marsman, and G. Kresse, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3466765 133, 074107 (2010).
39. J. Harl and G. Kresse, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.103.056401 103, 056401 (2009).
40. J. Paier, B. G. Janesko, T. M. Henderson, G. E. Scuseria, A. Grüneis, and G. Kresse, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3317437 132, 094103 (2010).
41. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
42. S. Grimme, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.20495 27, 1787 (2006). (Pubitemid 44672561)
43. C. Adamo and V. Barone, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478522 110, 6158 (1999).
44. R. Dovesi, CRYSTAL09 User's Manual, Università di Torino, Torino, [http://www.crystal.unito.it].
45. C. M. Zicovich-Wilson, R. Dovesi, and V. R. Saunders, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1415745 115, 9708 (2001). (Pubitemid 33147331)
46. S. Casassa, C. M. Zicovich-Wilson, and C. Pisani, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s00214-006-0119-z 116, 726 (2006). (Pubitemid 44286552)
47. L. Maschio and D. Usvyat, Phys. Rev. B TCACFW 1098-0121 10.1103/PhysRevB.78.073102 78, 073102 (2008).
48. M. Schütz, D. Usvyat, M. Lorenz, C. Pisani, L. Maschio, S. Casassa, and M. Halo, in Accurate Condensed-Phase Quantum Chemistry, edited by, F. R. Manby, (CRC, Taylor and Francis, New York, 2010), pp. 29-55.
49. A. Grüneich and B. A. Hess, Theor. Chem. Acc. 1432-881X 10.1007/s002140050386 100, 253 (1998).
50. J. T. H. Dunning, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456153 90, 1007 (1989).
51. D. Usvyat, L. Maschio, C. Pisani, and M. Schütz, Z. Phys. Chem. 224, 441 (2010).
52. D. Usvyat, B. Civalleri, L. Maschio, R. Dovesi, C. Pisani, and M.Schütz, Approaching the theoretical limit in periodic MP2 calculations with atomic-orbital basis sets: the case of LiH (unpublished).
53. M. Schütz, G. Rauhut, and H. J. Werner, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp981168y 102, 5997 (1998).
54. S. Boys and F. Bernardi, Mol. Phys. MOPHAM 0026-8976 10.1080/ 00268977000101561 19, 553 (1970).
55. H. J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, MOLPRO: A Package of Ab Initio Programs, Version 2006.1 (2006), [http://www.molpro.net].
56. K. Fuchizaki, T. Nakamichi, H. Saitoh, and Y. Katayama, Solid State Commun. SSCOA4 0038-1098 10.1016/j.ssc.2008.09.031 148, 390 (2009).
57. A. Malatesta, S. Fahy, and G. B. Bachelet, Phys. Rev. B SSCOA4 1098-0121 10.1103/PhysRevB.56.12201 56, 12201 (1997).
58. C. Pisani, G. Capecchi, S. Casassa, and L. Maschio, Mol. Phys. MOPHAM 0026-8976 10.1080/00268970500179784 103, 2527 (2005). (Pubitemid 41663257)
59. M. Halo, S. Casassa, L. Maschio, C. Pisani, R. Dovesi, D. Ehinon, I. Baraille, M. Rérat, and D. Usvyat, Phys. Chem. Chem. Phys., doi: 10.1039/C0CP01687J.
60. M. Halo, S. Casassa, L. Maschio, and C. Pisani, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2008.11.043 467, 294 (2009).