First-principles elastic constants and phonons of δ-Pu

Physical Review B - Condensed Matter and Materials Physics

Volumn 70, Issue 14, 2004, Pages

  Soderlind P ^a   Landa, A ^a   Sadigh, B ^a   Vitos, L ^b,c   Ruban, A ^b,d  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^c WIGNER RESEARCH CENTRE FOR PHYSICS   (Hungary)

^d TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; ARTICLE; CALCULATION; CHEMICAL STRUCTURE; COMPARATIVE STUDY; DENSITY FUNCTIONAL THEORY; ELASTICITY; MAGNETISM; PHONON;

EID: 42749101815     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.144103     Document Type: Article

References (46)

1. S. S. Hecker, D. R. Harbur, and T. G. Zocco, Prog. Mater. Sci. 49, 429 (2004).
2. P. Söderlind, J. M. Wills, B. Johansson, and O. Eriksson, Phys. Rev. B 55, 1997 (1997).
3. O. Eriksson, J. D. Becker, A. V. Balatsky, and J. M. Wills, J. Alloys Compd. 287, 1 (1999).
4. A. J. Arko, J. J. Joyce, L. Morales, J. Wills, J. Lashley, F. Wastin, and J. Rebizant, Phys. Rev. B 62, 1773 (2000).
5. S. Y. Savrasov, G. Kotliar, and E. Abrahams, Nature (London) 410, 793 (2001).
6. X. Dai, S. Y. Savrasov, G. Kotliar, A. Migliori, H. Ledbetter, and E. Abrahams, Science 300, 953 (2003).
7. P. Söderlind, Adv. Phys. 47, 959 (1998).
8. A. V. Postnikov and V. P. Antropov, Comput. Mater. Sci. 17, 438 (2000).
9. Y. Wang and Y. Sun, J. Phys.: Condens. Matter 12, L31 (2000).
10. P. Söderlind, Europhys. Lett. 55, 525 (2001).
11. P. Söderlind, A. Landa, and B. Sadigh, Phys. Rev. B 66, 205109 (2002).
12. A. Landa, P. Söderlind, and A. Ruban, J. Phys.: Condens. Matter 15, L371 (2003).
13. M. Dormeval, Ph.D. Thesis, Universite de Bourgogne, Dijon, France, 2001.
14. P. Söderlind and B. Sadigh, Phys. Rev. Lett. 92, 185701 (2004).
15. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
16. O. K. Andersen, O. Jepsen, and G. Krier, in Methods of Electronic Structure Calculations, edited by V. Kumar, O. K. Andersen, and A. Mookerjee (World Scientific, Singapore, 1994), pp. 6-124.
17. O. K. Andersen, C. Arcangeli, R. W. Tank, T. Saha-Dasgupta, G. Krier, O. Jepsen, and I. Dasgupta, in Tight-binding Approach to Computational Materials Science, edited by P. E. A. Turchi, A. Gonis, and L. Colombo, M. R. S. Sympeosia Proceeding No. 491 (Materials Research Society, Warrendale, 1998), pp. 3-34.
18. L. Vitos, H. L. Skriver, B. Johansson, and J. Kollar, Comput. Mater. Sci. 18, 24 (2000).
19. L. Vitos, Phys. Rev. B 64, 014107 (2001).
20. J. Kollar, L. Vitos, and H. L. Skriver, in Electronic Structure and Physical Properties of Solids: The Uses of the LMTO Method, edited by H. Dreysse, Lecture Notes in Physics Vol. 535 (Springer, Berlin, 2000), pp. 85-113.
21. L. Vitos, I. A. Abrikosov, and B. Johansson, Phys. Rev. Lett. 87, 156401 (2001).
22. A. I. Landa, C.-C. Chang, P. N. Kumta, L. Vitos, and I. A. Abrikosov, Solid State Ionics 149, 209 (2002).
23. L. Vitos, P. A. Korzhavyi, and B. Johansson, Phys. Rev. Lett. 88, 155501 (2002).
24. A. Landa and P. Söderlind, J. Alloys Compd. 354, 99 (2003).
25. A. Landa and P. Söderlind, J. Alloys Compd. 376, 62 (2004).
26. B. L. Györffy, A. J. Pindor, G. M. Stocks, J. Staunton, and H. Winter, J. Phys. F: Met. Phys. 15, 1337 (1985).
27. D. J. Chadi and M. L. Cohen, Phys. Rev. B 8, 5747 (1973); S. Froyen, ibid. 39, 3168 (1989).
28. D. J. Chadi and M. L. Cohen, Phys. Rev. B 8, 5747 (1973); S. Froyen, ibid. 39, 3168 (1989).
29. F. D. Murnaghan, Proc. Natl. Acad. Sci. U.S.A. 30, 244 (1944).
30. M. J. Mehl, B. M. Klein, and D. A. Papaconstantopoulos, Intermetallic Compounds: Principles and Practice: Principles, edited by J. H. Westbrook and R. L. Fleischer (Wiley, London, 1995), Vol. 1, Chap. 9, pp. 195-210.
31. P. Söderlind, J. Moriarty, and J. M. Wills, Phys. Rev. B 53, 14 063 (1996).
32. A. Zunger, S.-H. Wei, L. G. Ferreira, and J. E. Bernard, Phys. Rev. Lett. 65, 353 (1990).
33. D. R. Hamann, M. Schlüter, and C. Chiang, Phys. Rev. Lett. 43, 1494 (1979).
34. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
35. P. E. Blöchl, Phys. Rev. B 50, 17 953 (1994).
36. D. J. Singh, Pseudopotentials, and the LAPW Method (Kluwer, Boston, 1994).
37. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); G. Kresse and J. Furthmüller, ibid. 54, 11 169 (1996); G. Kresse and D. Joubert, ibid. 59, 1758 (1999).
38. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); G. Kresse and J. Furthmüller, ibid. 54, 11 169 (1996); G. Kresse and D. Joubert, ibid. 59, 1758 (1999).
39. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); G. Kresse and J. Furthmüller, ibid. 54, 11 169 (1996); G. Kresse and D. Joubert, ibid. 59, 1758 (1999).
40. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
41. H. M. Ledbetter and R. L. Moment, Acta Metall. 24, 891 (1976).
42. J. Wong, M. Krisch, D. L. Farber, F. Occelli, A. J. Schwanz, T.-C. Chiang, M. Wall, C. Boro, and R. Xu, Science 301, 1078 (2003).
43. P. Söderlind, Phys. Rev. B 66, 085113 (2002).
44. A. L. Kutepov, LLNL Report No. UCRL-TR-200698, 2003 (unpublished).
45. A. Migliori, D. A. Miller, J. C. Lashley, F. Freibert, J. B. Betts, and M. Ramos, in Plutonium Futures - The Science, edited by G. D. Jarvinen (AIP, Melville, NY, 2003), p. 73.
46. J. Bouchet, B. Siberchicot, F. Jollet, and A. Pasturel, J. Phys.: Condens. Matter 12, 1723 (2000).