Phonon and elastic instabilities in rocksalt alkali hydrides under pressure: First-principles study

Physical Review B - Condensed Matter and Materials Physics

Volumn 75, Issue 10, 2007, Pages

  Zhang, Jingyun ^a   Zhang, Lijun ^a   Cui, Tian ^a   Li, Yan ^a   He, Zhi ^a   Ma, Yanming ^a,b   Zou, Guangtian ^a  

^a JILIN UNIVERSITY   (China)

^b ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33947646959     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.75.104115     Document Type: Article

References (52)

1. H. K. Mao and R. J. Hemley, Am. Sci. AMSCAC 0003-0996 80, 234 (1992).
2. B. Baranowski, Pol. J. Chem. PJCHDQ 0137-5083 66, 1737 (1992).
3. G. G. Libowitz, J. Phys. Chem. Solids JPCSAW 0022-3697 55, 1461 (1994).
4. B. Baranowski, M. Tkacz, and S. Marjchrzak, Pressure Dependence of Hydrogen Volume in Some Metallic Hydrides in Molecular Systems Under High Pressure, edited by, R. Pucci, and, G. Piccitto, (North-Holland, Amsterdam, 1991), p. 139.
5. W. M. Mueller, J. P. Blackledge, and G. G. Libowitz, Metal Hydrides (Academic Press, New York, 1968).
6. H. D. Hochheimer, K. Strössner, W. Hönle, B. Baranowsky, and F. Filipek, Z. Phys. Chem., Neue Folge ZPCFAX 0044-3336 143, 139 (1985).
7. S. J. Duclos, Y. K. Vohra, A. L. Ruoff, S. Filipek, and B. Baranowski, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.36.7664 36, 7664 (1987).
8. K. Ghandehari, H. Luo, A. L. Ruoff, S. S. Trail, and F. J. Di Salvo, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.74.2264 74, 2264 (1995).
9. N. I. Kulikov, Fiz. Tverd. Tela (Leningrad) FTVTAC 0367-3294 20, 2027 (1978)
10. N. I. Kulikov, [Sov. Phys. Solid State SPSSA7 0038-5654 20, 1170 (1978)].
11. J. Hammerberg, J. Phys. Chem. Solids JPCSAW 0022-3697 39, 617 (1978).
12. J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7883 41, 7883 (1990).
13. R. Ahuja, O. Eriksson, and B. Johansson, Physica B PHYBE3 0921-4526 10.1016/S0921-4526(98)01328-3 265, 87 (1999).
14. A. M. Saitta, D. Alfe, S. de Gironcoli, and S. Baroni, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.4958 78, 4958 (1997).
15. S. Baroni, S. de Gironcoli, A. Corso, and P. Giannozzi, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.73.515 73, 515 (2001).
16. K. Einarsdotter, B. Sadigh, G. Grimvall, and V. Ozolinš, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.79.2073 79, 2073 (1997).
17. Y. Ma, J. S. Tse, and D. D. Klug, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.140301 67, 140301 (R) (2003).
18. Y. Ma, J. S. Tse, and D. D. Klug, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.064102 69, 064102 (2004).
19. P. J. Craievich, M. Weinert, J. M. Sanchez, and R. E. Watson, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.72.3076 72, 3076 (1994).
20. P. J. Craievich, J. M. Sanchez, R. E. Watson, and M. Weinert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.55.787 55, 787 (1997).
21. V. L. Sliwko, P. Mohn, K. Schwarz, and P. Blaha, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/8/7/006 8, 799 (1996).
22. J. M. Wills, O. Eriksson, P. Söderlind, and A. M. Boring, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.68.2802 68, 2802 (1992).
23. S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.58.1861 58, 1861 (1987).
24. J. P. Perdew, and K. Burke, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1996)57:3<309::AID-QUA4>3.0.CO;2-1 57, 309 (1996);
25. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
26. H. J. Monkhorst, and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
27. P. Giannozzi, S. de Gironcoli, P. Pavone, and S. Baroni, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.7231 43, 7231 (1991).
28. M. D. Segall, P. L. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, and M. C. Payne, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/11/301 14, 2717 (2002).
29. F. D. Murnaghan, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 10.1073/pnas.30.9.244 30, 244 (1944).
30. L. Engebretsen (unpublished).
31. C. O. Rodriguez and M. Methfessel, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.90 45, 90 (1992).
32. J. Hama, K. Suito, and N. Kawakami, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.39.3351 39, 3351 (1989).
33. J. P. Vidal and G. Vidal-Valat, Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 0108-7681 10.1107/S0108768186098476 42, 131 (1986).
34. D. Gerlich and C. S. Smith, J. Phys. Chem. Solids JPCSAW 0022-3697 35, 1587 (1974).
35. W. Pearson, P. Villars, and L. D. Calvere, Pesrson's Handbook of Crystallographic Data for Intermetallic Phases (ASM, Metals Park, Ohio, 1985).
36. P. Loubeyre, R. L. Toullec, M. Hanfland, L. Ulivi, F. Datchi, and D. Hausermann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.10403 57, 10403 (1998).
37. G. Roma, C. M. Bertoni, and S. Baroni, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(96)00067-1 98, 203 (1996).
38. M. G. Zemlianov, E. G. Brovman, N. A. Chernoplekov, and Yu. L. Shitikov, Inelastic Scattering of Neutrons (IAEA, Vienna, 1965), Vol. II, p. 431.
39. D. Laplaze, J. Phys. (France) JOPQAG 0302-0738 37, 1051 (1976).
40. G. Auffernann, G. D. Barrera, D. Colognesi, G. Corradi, A. J. Ramirez-Cuesta, and M. Zoppi, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/16/32/010 16, 5731 (2004).
41. A. D. B. Woods, B. N. Brochhouse, M. Sakamoto, and R. N. Senesi, Inelastic Scattering in Liquids and Solids (IAEA, Vienna, 1961), p. 487.
42. R. S. Mulliken, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1740588 23, 1833 (1955).
43. M. D. Segall, R. Shah, C. J. Pickard, and M. C. Payne, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.16317 54, 16317 (1996).
44. V. Ozolinš and A. Zunger, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.767 82, 767 (1999).
45. E. A. Ekimov, V. A. Sidorov, E. D. Bauer, N. N. Mel'nik, N. J. Curro, J. D. Thompson, and S. M. Stishov, Nature (London) NATUAS 0028-0836 10.1038/nature02449 428, 542 (2004).
46. Y. Ma, J. S. Tse, T. Cui, D. D. Klug, L. Zhang, Y. Xie, Y. Niu, and G. Zou, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.014306 72, 014306 (2005).
47. K. H. Hellwege and R. F. S. Hearmon, Vol. III of Landolt-Börnstein, New Series III (Springer, Berlin 1979).
48. J. H. E. Jeffes and H. McKerrell, J. Iron Steel Inst., London JISIAX 0021-1567 202, 666 (1964).
49. R. C. Bowman, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100679a014 75, 1251 (1971).
50. V. I. Zinenko and A. S. Fedorov, Phys. Solid State PSOSED 1063-7834 36, 742 (1994).
51. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. torrent, A. Roy, M. Mikami, P. Ghosez, J.-Y. Raty, and D. C. Allan, Comput. Phys. Commun. CPHCBZ 0010-4655 25, 478 (2002).
52. S. Baroni, A. Dal Corso, S. de Gironcoli, P. Giannozzi, C. Cavazzoni, G. Ballabio, S. Scandolo, G. Chiarotti, P. Focher, A. Pasquarello, K. Laasonen, A. Trave, R. Car, N. Marzari, and A. Kokalj, http://www.pwscf.org