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Ab Initio Study of Structural and Electronic Properties of Sodium Bromide |
| REN Ping1;DENG Hui-Yong2;ZHANG Jun-Xi1;DAI Ning2 |
| 1Department of Energy Sources and Environment Engineering, Shanghai University of Electric Power, Shanghai 2000902National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083 |
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REN Ping, DENG Hui-Yong, ZHANG Jun-Xi et al 2008 Chin. Phys. Lett. 25 216-218 |
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Abstract The structural and electronic properties of sodium bromide (NaBr) are investigated by the density functional theory (DFT) within the generalized gradient approximation (GGA) for the exchange and correlation energy. The
equilibrium lattice constant, bulk modulus and its pressure derivative are obtained by fitting the calculated total energy to the third-order Birch--Murnaghan equation of state. The band structure along the higher symmetry axes in the Brillouin zone, the density of states (DOS) and the partial density of states (PDOS) are presented. The results have been discussed and compared with the available experimental and theoretical data.
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| Keywords:
61.50.Ah
71.20.Dg
71.15.Mb
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Received: 25 June 2007
Published: 27 December 2007
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| PACS: |
61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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71.20.Dg
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(Alkali and alkaline earth metals)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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[1] Kunz A B 1982 Phys. Rev. B 26 2056
[2] Fritsche L and Gu Y M 1993 Phys. Rev. B 48 4250
[3] Poole R T, Liesegang J, Lechey R C G and Jenkin J G 1975 Phys. Rev. B 11 5190
[4] Li J, Duan C G, Gu Z Q and Wang D S 1998 Phys. Rev.B 57 2222
[5] Lipp M J, Yoo C H, Strachan D and Daniels W B 2006 Phys. Rev. B 73 085121
[6] Baldint G and Bosacchi B 1968 Phys. Rev. B 166863
[7] Pong W and Smith J A 1973 Phys. Rev. B 7 5410
[8] Kunz A B and Lipari N O 1971 Phys. Rev. B 41374
[9] Guizzetti G, Nosenzo L and Reguzzoni E 1977 Phys.Rev. B 15 5921
[10] Perdew J P, Burke K and Wang Y 1996 Phys. Rev. B 54 16533
[11] Perdew J P and Wang Y 1986 Phys. Rev. B 338800
[12] Gonze X, Beuken J M, Caracas R, Detraux F, Fuchs M,Rignanese G M, Sindic L, Verstraete M, Zerah G, Jollet F, Torrent M,Roy A, Mikami M, Ghosez Ph, Raty J Y and Allan D C 2002 Comput.Mater. Sci. 25 478
[13] Fuchs M and Scheffler M 1999 Comput. Phys. Commun. 119 67
[14] Perdew J P, Burke K and Emzerhof M 1996 Phys. Rev.Lett. 77 3865
[15] Alchagirov A B, Perdew J P, Boettger J C, Albers R C andFiolhais C 2001 Phys. Rev. B 63 224115
[16] Thomas L M and Shanker J 1994 Phys. Stat. Sol. B 181 387 |
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