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
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
摘要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.
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.
(Density functional theory, local density approximation, gradient and other corrections)
引用本文:
REN Ping;DENG Hui-Yong;ZHANG Jun-Xi;DAI Ning. Ab Initio Study of Structural and Electronic Properties of Sodium Bromide[J]. 中国物理快报, 2008, 25(1): 216-218.
REN Ping, DENG Hui-Yong, ZHANG Jun-Xi, DAI Ning. Ab Initio Study of Structural and Electronic Properties of Sodium Bromide. Chin. Phys. Lett., 2008, 25(1): 216-218.
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2008, Vol. 25 
