Plane-wave pseudopotential study for the structural stability of Hf: The role of spinorbit interaction

Physica B: Condensed Matter

Volumn 406, Issue 9, 2011, Pages 1744-1748

  Fang, Hong ^a   Gu, Mu ^a   Liu, Bo ^a   Liu, Xiaolin ^a   Huang, Shiming ^a   Ni, Chen ^a   Li, Zeren ^b   Wang, Rongbo ^b  

^a Tongji University   (China)

^b RESEARCH CENTER OF LASER FUSION   (China)

Author keywords

Equilibrium transformation pressure; Hafnium; Spinorbit interaction; Structural stability

Indexed keywords

ATOMIC NUMBERS; ELEVATED PRESSURE; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; LATTICE PARAMETERS; PLANE WAVE; PSEUDOPOTENTIAL CALCULATION; PSEUDOPOTENTIAL STUDIES; RELATIVISTIC CORRECTION; SPIN ORBIT INTERACTIONS; SPIN-ORBIT COUPLINGS; STRUCTURAL STABILITIES; TIGHT BINDING; TRANSFORMATION PRESSURES;

ATOMS; CALCULATIONS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; HAFNIUM; LINEAR TRANSFORMATIONS; STRONTIUM COMPOUNDS; TIN;

STABILITY;

EID: 79953717086     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2011.02.019     Document Type: Article

References (26)

1. Hui Xia, G. Parthasarathy, Huan Luo, Yogesh K. Vohra, and Arthur L. Ruoff Phys. Rev. B 42 1990 6736
2. Rajeev Ahuja, John M. Wills, Boerje Johansson, and Olle Eriksson Phys. Rev. B 48 1993 16269
3. S.A. Ostanin, and V. Yu. Trubitsin High Pressure Res. 17 2000 369
4. S.K. Sikka, Y.K. Vohra, and R. Chidambaram Prog. Mater. Sci. 27 1982 245
5. Jyoti S. Gyanchandani, Satish C. Gupta, S.K. Sikka, and R. Chidambaram J. Phys.: Condens. Matter 2 1990 6457
6. L.E. Dfaz-Sanchez, A.H. Romero, and X. Gonze Phys. Rev. B 76 2007 104302
7. J.C. Duthie, and D.G. Pettifor Phys. Rev. Lett. 38 1977 564
8. Nicolas Richard, Stephane Bernard, Francois Jollet, and Marc Torrent Phys. Rev. B 66 2002 235112
9. J. Bouchet, F. Jollet, and G. Zerah Phys. Rev. B 74 2006 134304
10. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558
11. G. Kresse, and J. Furthmuller Phys. Rev. B 54 1996 11169
12. P.E. Bloechl Phys. Rev. B 50 1994 17953
13. G. Kresse, and J. Joubert Phys. Rev. B 59 1999 1758
14. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
15. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais Phys. Rev. B 46 1992 6671
16. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais Phys. Rev. B 48 1993 4978
17. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
18. Ann E. Mattsson, Rickard Armiento, Peter A. Schultz, and Thomas R. Mattsson Phys. Rev. B 73 2006 195123
19. P. Duwez J. Appl. Phys. 22 1951 1174
20. F.W. Glaser, D. Moskowitz, and B. Post J. Met. 5 1953 1119
21. P.A. Romans, O.G. Paasche, and H. Kato J. Less-Common Met. 8 1965 213
22. A. Aguayo, G. Murrieta, and R. de Coss Phys. Rev. B 65 2002 092106
23. H.L. Skriver Phys. B 31 1985 1909
24. D.G. Pettifor J. Phys. F: Met. Phys. 7 1977 613
25. D.G. Pettifor J. Phys. F: Met. Phys. 7 1977 1009
26. D.G. Pettifor J. Phys. F: Met. Phys. 8 1978 219