First-principles calculations on MgO: Phonon theory versus mean-field potential approach

Journal of Applied Physics

Volumn 100, Issue 2, 2006, Pages

  Wang, Y ^a   Liu, Z K ^a   Chen, L Q ^a   Burakovsky, L ^b   Ahuja, R ^c  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

^c UPPSALA UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO PHONON THEORY; MEAN-FIELD POTENTIAL (MFP) APPROACH; SHOCK HUGONIOT;

HIGH TEMPERATURE EFFECTS; PHONONS; PRESSURE EFFECTS; THERMAL EFFECTS; THERMAL EXPANSION; THERMODYNAMIC PROPERTIES;

MAGNESIA;

EID: 33746861901     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2219081     Document Type: Article

References (49)

1. E. A. Perez-Albuerne and H. G. Drickamer, J. Chem. Phys. 43, 1381 (1965).
2. H. K. Mao and P. M. Bell, J. Geophys. Res. 84, 4533 (1979).
3. T. S. Duffy, R. J. Hemley, and H. K. Mao, Phys. Rev. Lett. 74, 1371 (1995).
4. J. Hama and K. Suito, Phys. Earth Planet. Inter. 114, 165 (1999).
5. S. V. Sinogeikin and J. D. Bass, Phys. Earth Planet. Inter. 120, 43 (2000).
6. S. Speziale, C. S. Zha, T. S. Duffy, R. J. Hemley, and H. K. Mao, J. Geophys. Res., [Solid Earth] 106, 515 (2001).
7. S. P. Marsh, ed., LASL Shock Hugoniot Data (University of California Press, Berkeley, Los Angeles, London, 1980).
8. T. S. Duffy and T. J. Ahrens, Geophys. Res. Lett. 20, 1130 (1993).
9. M. S. Vassiliou and T. J. Ahrens, Geophys. Res. Lett. 8, 729 (1981).
10. B. Svendsen and T. J. Ahrens, Geophys. J. R. Astron. Soc. 91, 667 (1987).
11. A. L. Ruoff, X. Hui, and X. Qing, Rev. Sci. Instrum. 63, 4342 (1992).
12. O. L. Anderson and K. Zou, J. Phys. Chem. Ref. Data 19, 69 (1990).
13. W. J. Carter, S. P. March, J. N. Fritz, and R. G. McQueen, Accurate Characterization of The High-Pressure Environment (National Bureau of Standards Special Publication 326, 1971).
14. M. Born and K. Huang, Dynamical Theory of Crystal Lattice (Oxford University Press, London, 1956).
15. A. J. E. Foreman and W. M. Lomer, Proc. Phys. Soc. London, Sect. B 70, 1143 (1957).
16. N. D. Drummond and G. J. Ackland, Phys. Rev. B 65, 184104 (2002).
17. B. B. Karki, R. M. Wentzcovitch, S. Gironcoli, and S. Baroni, Phys. Rev. B 61, 8793 (2000).
18. A. R. Oganov, M. J. Gillan, and G. D. Price, J. Chem. Phys. 118, 10174 (2003).
19. K. Parlinski, J. Lazewski, and Y. Kawazoe, J. Phys. Chem. Solids 61, 87 (2000).
20. S. Meenakshi and B. S. Sharma, High Temp. - High Press. 31, 259 (1999).
21. M. Matsui, S. C. Parker, and M. Leslie, Am. Mineral. 85, 312 (2000).
22. A. R. Oganov and P. I. Dorogokupets, Phys. Rev. B 67, 224110 (2003).
23. S. N. Luo, D. C. Swift, R. N. Mulford, N. D. Drummond, and G. J. Ackland, J. Phys.: Condens. Matter 16, 5435 (2004).
24. K. Sushil, Physica B 367, 114 (2005).
25. B. B. Karki, G. J. Ackland, and J. Crain, J. Phys.: Condens. Matter 9, 8579 (1997).
26. T. Tsuchiya and K. Kawamura, J. Chem. Phys. 114, 10086 (2001).
27. H. Baltache, R. Khenata, M. Sahnoun, M. Driz, B. Abbar, and B. Bouhafs, Physica B 344, 334 (2004).
28. A. Strachan, T. Cagin, and W. A. Goddard, Phys. Rev. B 60, 15084 (1999).
29. A. B. Belonoshko and L. S. Dubrovinsky, Am. Mineral. 81, 303 (1996).
30. X. W. Sun, Q. F. Chen, Y. D. Chu, and C. W. Wang, Physica B 370, 186 (2005).
31. A. Aguado and P. A. Madden, Phys. Rev. Lett. 94, 068501 (2005).
32. D. Alfe, Phys. Rev. Lett. 94, 235701 (2005).
33. Y. Wang, Phys. Rev. B 61, R11863 (2000).
34. Y. Wang, D. Q. Chen, and X. W. Zhang, Phys. Rev. Lett. 84, 3220 (2000).
35. Y. Wang and Y. F. Sun, Chin. Phys. Lett. 18, 864 (2001).
36. Y. Wang, R. Ahuja, and B. Johansson, J. Phys.: Condens. Matter 14, 10895 (2002).
37. L. Li and Y. Wang, Phys. Rev. B 63, 245108 (2001).
38. J. S. Dugdale and D. K. C. MacDonald, Phys. Rev. 89, 832 (1953).
39. J. J. Xie, S. P. Chen, H. V. Brand, and R. L. Rabie, J. Phys.: Condens. Matter 12, 8953 (2000).
40. Y. Wang, R. Ahuja, M. C. Qian, and B. Johansson, J. Phys.: Condens. Matter 14, L695 (2002).
41. Y. Wang, R. Ahuja, O. Eriksson, B. Johansson, and G. Grimvall, J. Phys.: Condens. Matter 14, L453 (2002).
42. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
43. P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, and J. Luitz, WIEN2K, http://www.wien2k.at/
44. P. Blaha, K. Schwarz, and J. Luitz, WIEN97 [Improved and updated Unix version of the original copyrighted WIEN code, which was published by P. Blaha, K. Schwartz, P. Sorantin, and S. B. Trickey, in Comput. Phys. Commun. 59, 399 (1990)] (Vienna University of Technology, 1997).
45. S. Baroni, A. Dal Corso, S. de Gironcoli, and P. Giannozzi, http://www.pwscf.org
46. P. H. Dederichs, H. Schober, and D. J. Sellmyer, Phonon States of Elements. Electron States and Fermi Surfaces of Alloys (Springer-Verlag, Berlin, 1981).
47. M. J. L. Sangster, G. Peckham, and D. H. Saunderson, J. Phys. C 3, 1026 (1970).
48. N. L. Allan, M. Braithwaite, D. L. Cooper, W. C. Mackrodt, and S. C. Wright, J. Chem. Phys. 95, 6792 (1991).
49. L. S. Dubrovinsky and S. K. Saxena, Phys. Chem. Miner. 24, 547 (1997).