BeO高压相变和声子谱的第一性原理计算

原鹏飞; 祝文军; 徐济安; 刘绍军; 经福谦

doi:10.7498/aps.59.8755

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摘要

采用第一性原理方法计算了BeO在零温时的高压相变和三种结构在零温零压时的声子谱.相变的计算表明,在122 GPa左右的压力下BeO会发生从纤锌矿(B4)结构到氯化钠(B1)结构的相变,而闪锌矿(B3)结构在零温零压下是一种可能的亚稳态结构.采用冷声子方法计算了这三种结构的BeO在零温零压下的声子谱.计算结果表明:B1结构在零温零压下是一种不稳定的结构;尽管B4结构和B3结构具有明显的相似性,仍然可以通过声子谱来很好的区分.最后根据准简谐近似理论计算得到了BeO的高温高压相图.

关键词:

作者及机构信息

(1)北京师范大学物理系,北京 100875; (2)中国工程物理研究院流体物理研究所,冲击波物理与爆轰物理国防科技重点实验室,绵阳 621900; (3)中国工程物理研究院流体物理研究所,冲击波物理与爆轰物理国防科技重点实验室,绵阳 621900;四川大学物理科学与技术学院,成都 610064

基金项目: 冲击波物理与爆轰物理国防科技重点实验室基金(批准号:9140C67010106ZS75)、中国工程物理研究院科学技术发展基金(批准号:2007A01004)和国家自然科学基金(批准号:10776022,10576004)资助的课题.

参考文献

[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

施引文献

[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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BeO高压相变和声子谱的第一性原理计算

1. (1)北京师范大学物理系,北京 100875; (2)中国工程物理研究院流体物理研究所,冲击波物理与爆轰物理国防科技重点实验室,绵阳 621900; (3)中国工程物理研究院流体物理研究所,冲击波物理与爆轰物理国防科技重点实验室,绵阳 621900;四川大学物理科学与技术学院,成都 610064

基金项目:

冲击波物理与爆轰物理国防科技重点实验室基金(批准号:9140C67010106ZS75)、中国工程物理研究院科学技术发展基金(批准号:2007A01004)和国家自然科学基金(批准号:10776022,10576004)资助的课题.

收稿日期: 2009-12-30

修回日期: 2010-04-26

刊出日期: 2010-06-05

摘要: 采用第一性原理方法计算了BeO在零温时的高压相变和三种结构在零温零压时的声子谱.相变的计算表明,在122 GPa左右的压力下BeO会发生从纤锌矿(B4)结构到氯化钠(B1)结构的相变,而闪锌矿(B3)结构在零温零压下是一种可能的亚稳态结构.采用冷声子方法计算了这三种结构的BeO在零温零压下的声子谱.计算结果表明:B1结构在零温零压下是一种不稳定的结构;尽管B4结构和B3结构具有明显的相似性,仍然可以通过声子谱来很好的区分.最后根据准简谐近似理论计算得到了BeO的高温高压相图.

关键词:

High pressure phase transition and phonon-dispersion relations of BeO calculated by first-principles method

1.
(1)Department of Physics, Beijing Normal University, Beijing 100875, China; (2)Key Laboratory of National Defense Science and Technology for Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China; (3)Key Laboratory of National Defense Science and Technology for Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China;School of Physical Science and Technology, Sichuan University, Chengd

Received Date: 30 December 2009

Accepted Date: 26 April 2010

Published Online: 05 June 2010

Abstract: 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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