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Ab Initio Study of Structural and Electronic Properties of Sodium Bromide
作者姓名:任平  邓惠勇  张俊喜  戴宁
作者单位:[1]Department of Energy Sources and Environment Engineering, Shanghai University of Electric Power, Shanghai 200090 [2]National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083
基金项目:Supported by the Shanghai Leading Academic Discipline Project and the Shanghai University of Electric Power Foundation for Young Teachers under Grant Nos P1304 and K-2004-34.
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.

关 键 词:溴化钠  结构  介电性能  密度泛函理论
收稿时间:2007-06-25

Ab Initio Study of Structural and Electronic Properties of Sodium Bromide
REN Ping,DENG Hui-Yong,ZHANG Jun-Xi,DAI Ning.Ab Initio Study of Structural and Electronic Properties of Sodium Bromide[J].Chinese Physics Letters,2008,25(1):216-218.
Authors:REN Ping  DENG Hui-Yong  ZHANG Jun-Xi  DAI Ning
Affiliation:Department of Energy Sources and Environment Engineering, Shanghai University of Electric Power, Shanghai 200090National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083
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. Theequilibrium 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.
Keywords:61  50  Ah  71  20  Dg  71  15  Mb
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