Impact of lattice vibrations on equation of state of the hardest boron phase

Physical Review B - Condensed Matter and Materials Physics

Volumn 83, Issue 13, 2011, Pages

  Isaev, E I ^a,b   Simak, S I ^a   Mikhaylushkin, A S ^a   Vekilov, Yu Kh ^b   Zarechnaya, E Yu ^c   Dubrovinsky, L ^d   Dubrovinskaia, N ^e   Merlini, M ^f   Hanfland, M ^g   Abrikosov, I A ^a  

^a LINKÖPING UNIVERSITY   (Sweden)

^b NATIONAL UNIVERSITY OF SCIENCE AND TECHNOLOGY MISIS   (Russian Federation)

^c HARVARD UNIVERSITY   (United States)

^d UNIVERSITÄT BAYREUTH   (Germany)

^e UNIVERSITY OF HEIDELBERG   (Germany)

^f UNIVERSITY OF MILAN   (Italy)

^g EUROPEAN SYNCHROTRON RADIATION FACILITY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79961082868     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.83.132106     Document Type: Article

References (30)

1. U. Haussermann, S. I. Simak, R. Ahuja, and B. Johansson, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.065701 90, 065701 (2003).
2. D. N. Sanz, P. Loubeyre, and M. Mezouar, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.245501 89, 245501 (2002).
3. B. Siberchicot, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.79.224101 79, 224101 (2009).
4. Y. Ma, C. T. Prewitt, G. Zou, H.-k. Mao, and R. J. Hemley, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.67.174116 67, 174116 (2003).
5. A. Polian, J. C. Chevrin, P. Munsch, and M. Gauthier, J. Phys.: Conf. Ser. 1742-6588 10.1088/1742-6596/121/4/042017 121, 042017 (2008).
6. N. Vast, S. Baroni, G. Zerah, J. M. Besson, A. Polian, M. Grimsditch, and J. C. Chervin, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.693 78, 693 (1997).
7. M. I. Eremets, V. V. Struzhkin, H.-k. Mao, and R. J. Hemley, Science SCIEAS 0036-8075 10.1126/science.1062286 293, 272 (2001). (Pubitemid 32694737)
8. M. Calandra, N. Vast, and F. Mauri, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.69.224505 69, 224505 (2004).
9. D. A. Papaconstantopoulos and M. J. Mehl, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.65.172510 65, 172510 (2002).
10. Y. Ma, J. S. Tse, D. D. Klug, and R. Ahuja, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.70.214107 70, 214107 (2004). (Pubitemid 40239444)
11. R. H. Wentorf, Science SCIEAS 0036-8075 10.1126/science.147.3653.49 147, 49 (1965).
12. V. L. Solozhenko, O. O. Kurakevych, and A. R. Oganov, J. Superhard Mater. 1063-4576 10.3103/S1063457608060117 30, 428 (2008).
13. E. Yu. Zarechnaya Sci. Tech. Adv. Mater. 1468-6996 10.1088/1468-6996/9/4/ 044209 9, 044209 (2008).
14. A. R. Oganov, Nature (London) 0028-0836 10.1038/nature07736 457 863 (2009). See also supplementary information for the paper.
15. E. Yu. Zarechnaya Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett. 102.185501 102, 185501 (2009).
16. Y. Le Godec Solid State Commun. SSCOA4 0038-1098 10.1016/j.ssc.2009.05. 025 149, 1356 (2009).
17. C. Jiang, Zh. Lin, J. Zhang, and Y. Zhao, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.3133943 94, 191906 (2009).
18. E. Yu. Zarechnaya, N. Dubrovinskaia, L. Dubrovinsky, Y. Filinchuk, D. Chernyshov, and V. Dmitriev, J. Cryst. Growth JCRGAE 0022-0248 10.1016/j.jcrysgro.2010.04.057 312, 3388 (2010).
19. P. Hohenberg and W. Kohn, Phys. Rev. PLRBAQ 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964);
20. W. Kohn and L. J. Sham, Phys. Rev. PLRAAN 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
21. P. Giannozzi J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502 21, 395502 (2009).
22. D. Vanderbilt, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.41.7892 41, R7892 (1990).
23. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3685 77, 3865 (1996).
24. R. M. Wentzcovich, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.44.2358 44, 2358 (1991).
25. E.I. Isaev, QHA project, [http://qe-forge.org/qha].
26. E. I. Isaev, N. V. Skorodumova, R. Ahuja, Yu. K. Vekilov, and B. Johansson, Proc. Natl. Acad. Sci. USA PNASA6 0027-8424 10.1073/pnas.0609701104 104, 9168 (2007). (Pubitemid 47185751)
27. M. J. van Setten, M. A. Uijttewaal, G. A. de Wijs, and R. A. de Groot, J. Am. Chem. Soc. 0002-7863 10.1021/ja0631246 129, 2458 (2007). (Pubitemid 46371210)
28. F. Birch, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.71.809 71, 809 (1947).
29. J. Y. Zhang J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/19/42/425218 19, 425218 (2007). (Pubitemid 47463958)
30. Elk project, [http://elk.sourceforge.net].