Ab initio thermodynamics beyond the quasiharmonic approximation: W as a prototype

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 1, 2010, Pages

  Xiang, Shikai ^a   Xi, Feng ^a   Bi, Yan ^a   Xu, Ji'An ^a   Geng, Huayun ^a   Cai, Lingcang ^a   Jing, Fuqian ^a   Liu, Jing ^b  

^a INSTITUTE OF FLUID PHYSICS   (China)

^b INSTITUTE OF HIGH ENERGY PHYSICS   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77954767467     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.014301     Document Type: Article

References (36)

1. R. M. Martin, Electronic Structure: Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004).
2. S. Baroni, S. de Gironcoli, A. dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001). 10.1103/RevModPhys.73.515
3. A. C. Holt and M. Ross, Phys. Rev. B 1, 2700 (1970). 10.1103/PhysRevB.1. 2700
4. K. Westera and E. R. Cowley, Phys. Rev. B 11, 4008 (1975). 10.1103/PhysRevB.11.4008
5. G. A. de Wijs, G. Kresse, and M. J. Gillan, Phys. Rev. B 57, 8223 (1998). 10.1103/PhysRevB.57.8223
6. D. Alfè, M. J. Gillan, and G. D. Price, Nature (London) 401, 462 (1999). 10.1038/46758 (Pubitemid 29470200)
7. A. Debernardi, M. Alouani, and H. Dreyssé, Phys. Rev. B 63, 064305 (2001). 10.1103/PhysRevB.63.064305
8. J. Xie, S. P. Chen, J. S. Tse, S. de Gironcoli, and S. Baroni, Phys. Rev. B 60, 9444 (1999). 10.1103/PhysRevB.60.9444
9. D. Antonangeli, M. Krisch, D. L. Farber, D. G. Ruddle, and G. Fiquet, Phys. Rev. Lett. 100, 085501 (2008). 10.1103/PhysRevLett.100.085501 (Pubitemid 351399016)
10. E. Wasserman, L. Stixrude, and R. E. Cohen, Phys. Rev. B 53, 8296 (1996). 10.1103/PhysRevB.53.8296
11. S. Xiang, L. Cai, F. Jing, and S. Wang, Phys. Rev. B 70, 174102 (2004). 10.1103/PhysRevB.70.174102 (Pubitemid 40116123)
12. S. Xiang, L. Cai, Y. Bi, F. Jing, and S. Wang, Phys. Rev. B 72, 184102 (2005). 10.1103/PhysRevB.72.184102 (Pubitemid 43021992)
13. D. Alfè, G. D. Price, and M. J. Gillan, Phys. Rev. B 64, 045123 (2001). 10.1103/PhysRevB.64.045123
14. A. Dewaele, P. Loubeyre, and M. Mezouar, Phys. Rev. B 70, 094112 (2004). 10.1103/PhysRevB.70.094112
15. Y. Wang, D. Chen, and X. Zhang, Phys. Rev. Lett. 84, 3220 (2000). 10.1103/PhysRevLett.84.3220
16. C. Bercegeay and S. Bernard, Phys. Rev. B 72, 214101 (2005). 10.1103/PhysRevB.72.214101 (Pubitemid 43029322)
17. N. D. Mermin, Phys. Rev. 137, A1441 (1965). 10.1103/PhysRev.137.A1441
18. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, New York, 1954).
19. L. D. Landau and E. M. Lifshitz, Statistical Physics (Part I), Course of Theoretical Physics Vol. 5 (Pergamon, Oxford, 1980).
20. A. R. Oganov and P. I. Dorogokupets, Phys. Rev. B 67, 224110 (2003). 10.1103/PhysRevB.67.224110
21. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
22. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
23. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
24. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
25. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980). 10.1103/PhysRevLett.45.566
26. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
27. F. Birch, J. Geophys. Res. 83, 1257 (1978). 10.1029/JB083iB03p01257
28. P. I. Dorogokupets and A. R. Oganov, Phys. Rev. B 75, 024115 (2007). 10.1103/PhysRevB.75.024115
29. S. Nosé, Mol. Phys. 52, 255 (1984). 10.1080/00268978400101201
30. W. G. Hoover, Phys. Rev. A 31, 1695 (1985). 10.1103/PhysRevA.31.1695
31. Numerical Data and Functional Relationships in Science and Technology, edited by, K. H. Hellwege, and, J. L. Olsen, (Springer-Verlag, Berlin, 1981).
32. H. K. Mao, J. Xu, and P. M. Bell, J. Geophys. Res. 91, 4673 (1986). 10.1029/JB091iB05p04673
33. M. A. Meyers, Dynamic Behavior of Materials (John Wiley & Sons, New York, 1994). 10.1002/9780470172278
34. LASL Shock Hugoniot Data, edited by, S. P. Marsh, (University of California Press, Berkeley, Los Angeles, 1980).
35. R. S. Hixson and J. N. Fritz, J. Appl. Phys. 71, 1721 (1992). 10.1063/1.351203
36. Y. S. Touloukian, R. K. Kirby, R. E. Taylor, and P. D. Desai, Thermal Expansion: Metallic Elements and Alloys, Thermophysical Properties of Matter Vol. 12 (Plenum, New York, 1975).