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The high pressure phase transition at zero temperature and the phonon-dispersion relations at zero temperatue and zero pressue of BeO have been studied by a first-principles method. The results show that a phase transition from wurtzite structure (B4) to cubic sodium chloride structure (B1) happens at about 122 GPa and the zinc blende phase (B3) is of a meta-stable structure at zero temperature and zero pressure. The phonon-dispersion relations of B1, B3 and B4 phase BeO at zero temperature and zero pressure are investigated by the frozen phonon method. The calculations show that at zero temperature and zero pressure B1 phase is an unstable phase and B4 and B3 phases are of two very simliar structure, but they are still distinguishable from each other by their phonon-dispersion relations. Finally, the phase diagrams of BeO at high temperature and high pressure are studied.
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Keywords:
- first-principles method /
- high pressure phase transition /
- BeO
[1] Hazen R M, Finger L W 1986 J. Appl. Phys. 59 3728
[2] Weast R C 1986 Handbook of Chemistry and Physics (67th ed) (West Palm Beach: CRC Press)
[3] Slack G A, Austerman S B 1971 J. Appl. Phys. 42 4713
[4] Shinozaki S S, Hangad J, Maeda K 1988 Electronic Packing Materials Science Ⅲ (Pittsburgh: Materials Research Society) p89
[5] Roessler D M, Walker W C, Loh E 1969 J. Phys. Chem. Solids 30 157
[6] Joshi K B, Jain R, Pandya R K, Ahuja B L, Sharma B K 1999 J. Chem. Phys. 111 163
[7] Phillips J C 1973 Bonds and Bands in Semiconductors (New York: Academic)
[8] Phillips J C 1970 Rev. Mod. Phys. 42 317
[9] Phillips J C 1971 Phys. Rev. Lett. 27 1197
[10] Chang K J, Froyen S, Cohen M L 1983 J. Phys. C 16 3475
[11] Jephcoat A P, Hemley R J, Mao H K, Cohen R E, Mehl M J 1988 Phys. Rev. B 37 4727
[12] Van Camp P E, Van Doren V E 1996 J. Phys.: Condens. Matter 8 3385
[13] Boettger J C, Wills J M 1996 Phys. Rev. B 54 8965
[14] Park C J, Lee S G, Ko Y J, Chang K J 1999 Phys. Rev. B 59 13501
[15] Cai Y X, Wu S T, Xu R, Yu J 2006 Phys. Rev. B 73 184104
[16] Amrani B, Haddan F E, Akbarzadeh H 2007 J. Phys.: Condens. Matter 19 436216
[17] Mori Y, Ikai T, Takarabe K 2003 Photon Factory Activity Report 20 B215
[18] Kresse G, Hafner J 1993 Phys. Rev. B 48 13115
[19] Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[20] Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15
[21] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[22] Blochl P E 1994 Phys. Rev. B 50 17953
[23] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[24] Monkhorst H J, Pack J D 1976 Phys. Rev. 13 5188
[25] Ostheller G L, Schmunk R E, Brugger R M, Kearney R J 1968 Neutron Inelastic Scattering (Vienna: IAEA) p315
[26] Brugger R M, Strong K A, Carpenter J M 1966 J. Phys. Chem. Solids 28 249
[27] Arguello C A, Rousseau D L, Porto S P S 1968 Phys. Rev. 181 1351
[28] Loh E 1968 Phys. Rev. 166 673
[29] Munima B S, Subhradip G 2008 J. Phys.: Condens. Matter 20 395201
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[1] Hazen R M, Finger L W 1986 J. Appl. Phys. 59 3728
[2] Weast R C 1986 Handbook of Chemistry and Physics (67th ed) (West Palm Beach: CRC Press)
[3] Slack G A, Austerman S B 1971 J. Appl. Phys. 42 4713
[4] Shinozaki S S, Hangad J, Maeda K 1988 Electronic Packing Materials Science Ⅲ (Pittsburgh: Materials Research Society) p89
[5] Roessler D M, Walker W C, Loh E 1969 J. Phys. Chem. Solids 30 157
[6] Joshi K B, Jain R, Pandya R K, Ahuja B L, Sharma B K 1999 J. Chem. Phys. 111 163
[7] Phillips J C 1973 Bonds and Bands in Semiconductors (New York: Academic)
[8] Phillips J C 1970 Rev. Mod. Phys. 42 317
[9] Phillips J C 1971 Phys. Rev. Lett. 27 1197
[10] Chang K J, Froyen S, Cohen M L 1983 J. Phys. C 16 3475
[11] Jephcoat A P, Hemley R J, Mao H K, Cohen R E, Mehl M J 1988 Phys. Rev. B 37 4727
[12] Van Camp P E, Van Doren V E 1996 J. Phys.: Condens. Matter 8 3385
[13] Boettger J C, Wills J M 1996 Phys. Rev. B 54 8965
[14] Park C J, Lee S G, Ko Y J, Chang K J 1999 Phys. Rev. B 59 13501
[15] Cai Y X, Wu S T, Xu R, Yu J 2006 Phys. Rev. B 73 184104
[16] Amrani B, Haddan F E, Akbarzadeh H 2007 J. Phys.: Condens. Matter 19 436216
[17] Mori Y, Ikai T, Takarabe K 2003 Photon Factory Activity Report 20 B215
[18] Kresse G, Hafner J 1993 Phys. Rev. B 48 13115
[19] Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[20] Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15
[21] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[22] Blochl P E 1994 Phys. Rev. B 50 17953
[23] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[24] Monkhorst H J, Pack J D 1976 Phys. Rev. 13 5188
[25] Ostheller G L, Schmunk R E, Brugger R M, Kearney R J 1968 Neutron Inelastic Scattering (Vienna: IAEA) p315
[26] Brugger R M, Strong K A, Carpenter J M 1966 J. Phys. Chem. Solids 28 249
[27] Arguello C A, Rousseau D L, Porto S P S 1968 Phys. Rev. 181 1351
[28] Loh E 1968 Phys. Rev. 166 673
[29] Munima B S, Subhradip G 2008 J. Phys.: Condens. Matter 20 395201
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