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2008 Volume 25 Issue 1
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REN Ping, DENG Hui-Yong, ZHANG Jun-Xi, DAI Ning. 2008: Ab Initio Study of Structural and Electronic Properties of Sodium Bromide, Chinese Physics Letters, 25(1): 216-218.
Citation: REN Ping, DENG Hui-Yong, ZHANG Jun-Xi, DAI Ning. 2008: Ab Initio Study of Structural and Electronic Properties of Sodium Bromide, Chinese Physics Letters, 25(1): 216-218.
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Ab Initio Study of Structural and Electronic Properties of Sodium Bromide

  • Department of Energy Sources and Environment Engineering,Shanghai University of Electric Power,Shanghai 200090

  • National Laboratory for Infrared Physics,Shanghai Institute of Technical Physics,Chinese Academy of Sciences, Shanghai 200083

  • Available Online: 30/01/2008
  • Fund Project: 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
  • The structured 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 experimentai and theoretical data.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Ab Initio Study of Structural and Electronic Properties of Sodium Bromide

  • Available Online: 30/01/2008

Abstract: The structured 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 experimentai and theoretical data.

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