High-temperature phonon stabilization of γ-uranium from relativistic first-principles theory

Physical Review B - Condensed Matter and Materials Physics

Volumn 85, Issue 6, 2012, Pages

  Söderlind, Per ^a   Grabowski, B ^a   Yang, L ^a   Landa, A ^a   Bjorkman T ^b   Souvatzis, P ^c   Eriksson, O ^c  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^b AALTO UNIVERSITY   (Finland)

^c UPPSALA UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84863257056     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.85.060301     Document Type: Article

References (32)

1. P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964);
2. W. Kohn and L. Sham, Phys. Rev. 0031-899X 10.1103/PhysRev.140.A1133 140, A1133 (1965).
3. H. L. Skriver, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.31.1909 31, 1909 (1985).
4. P. Söderlind, Adv. Phys. ADPHAH 0001-8732 10.1080/000187398243492 47, 959 (1998).
5. B. Johansson, Philos. Mag. 1478-6435 10.1080/14786439808206574 30, 469 (1974).
6. X. Dai, S. Y. Savrasov, G. Kotliar, A. Migliori, H. Ledbetter, and E. Abrahams, Science SCIEAS 0036-8075 10.1126/science.1083428 300, 953 (2003); (Pubitemid 36548876)
7. G. Kotliar and D. Vollhardt, Phys. Today PHTOAD 0031-9228 10.1063/1.1712502 57 (3), 53 (2004).
8. R. J. McQueeney, A. C. Lawson, A. Migliori, T. M. Kelley, B. Fultz, M. Ramos, B. Martinez, J. C. Lashley, and Sven C. Vogel, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.146401 92, 146401 (2004).
9. P. Souvatzis, O. Eriksson, M. I. Katsnelson, and S. P. Rudin, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.095901 100, 095901 (2008). (Pubitemid 351399039)
10. W. Luo, B. Johansson, O. Eriksson, S. Arapan, P. Souvatzis, M. I. Katsnelson, and R. Ahuja, Proc. Natl. Acad. Sci. USA PNASA6 0027-8424 10.1073/pnas.1004076107 107, 9962 (2010).
11. P. Souvatzis, O. Eriksson, M. I. Katsnelson, and S. P. Rudin, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2008.06.016 44, 888 (2009).
12. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.54.11169 54, 11169 (1996).
13. P. Söderlind, O. Eriksson, B. Johansson, J. M. Wills, and A. M. Boring, Nature (London) NATUAS 0028-0836 10.1038/374524a0 374, 524 (1995).
14. P. Söderlind, G. Kotliar, K. Haule, P. M. Oppeneer, and D. Guillaumont, MRS Bull. MRSBEA 0883-7694 10.1557/mrs2010.715 35, 883 (2010).
15. C. D. Taylor, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77.094119 77, 094119 (2008).
16. P. Söderlind, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.66. 085113 66, 085113 (2002).
17. C.-S. Yoo, H. Cynn, and P. Söderlind, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.57.10359 57, 10359 (1998).
18. A. D. Corso, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/44/445202 20, 445202 (2008);
19. M. J. Verstraete, M. Torrent, F. Jollet, G. Zerah, and X. Gonze, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78.045119 78, 045119 (2008).
20. M. S. S. Brooks, J. Phys. F JPFMAT 0305-4608 10.1088/0305-4608/13/1/013 13, 103 (1983);
21. P. Söderlind, L. Nordström, Lou Yongming, and B. Johansson, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.42.4544 42, 4544 (1990).
22. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.1396 78, 1396 (1997).
23. J. M. Wills, O. Eriksson, M. Alouani, and D. L. Price, in Electronic Structure and Physical Properties of Solids, edited by, H. Dreysse, (Springer-Verlag, Berlin, 1998), p. 148;
24. J. M. Wills, M. Alouani, P. Andersson, A. Delin, O. Eriksson, and A. Grechnev, Full-Potential Electronic Structure Method, Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory, Springer Series in Solid-State Science Vol. 167 (Springer-Verlag, Berlin Heidelberg, 2010).
25. L. Nordström, J. M. Wills, P. H. Andersson, P. Söderlind, and O. Eriksson, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.63.035103 63, 035103 (2000).
26. O. Eriksson, B. Johansson, and M. S. S. Brooks, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/1/25/012 1, 4005 (1989).
27. P. Söderlind, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77. 085101 77, 085101 (2008);
28. P. Söderlind and A. Gonis, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.033102 82, 033102 (2010).
29. B. N. Harmon, W. Weber, and D. R. Hamann, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.25.1109 25, 1109 (1982).
30. M. E. Manley, B. Fultz, R. J. McQueeney, C. M. Brown, W. L. Hults, J. L. Smith, D. J. Thoma, R. Osborn, and J. L. Robertson, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.3076 86, 3076 (2001). (Pubitemid 32317867)
31. P. Souvatzis, A. Arapan, O. Eriksson, and M. I. Katsnelson, Europhys. Lett. EULEEJ 0295-5075 10.1209/0295-5075/96/66006 96, 66006 (2011).
32. P. Söderlind and B. Sadigh, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.185702 92, 185702 (2004).