Ab initio study of structural and electronic properties of sodium bromide

Ping Ren; Hui Yong Deng; Jun Xi Zhang; Ning Dai

doi:10.1088/0256-307X/25/1/059

Ab initio study of structural and electronic properties of sodium bromide

Ping Ren^*
, Hui Yong Deng
, Jun Xi Zhang
, Ning Dai

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

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.

Original language	English
Pages (from-to)	216-218
Number of pages	3
Journal	Chinese Physics Letters
Volume	25
Issue number	1
DOIs	https://doi.org/10.1088/0256-307X/25/1/059
State	Published - 1 Jan 2008
Externally published	Yes

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title = "Ab initio study of structural and electronic properties of sodium bromide",

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.",

author = "Ping Ren and Deng, \{Hui Yong\} and Zhang, \{Jun Xi\} and Ning Dai",

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T1 - Ab initio study of structural and electronic properties of sodium bromide

AU - Ren, Ping

AU - Deng, Hui Yong

AU - Zhang, Jun Xi

AU - Dai, Ning

PY - 2008/1/1

Y1 - 2008/1/1

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/41849115608

U2 - 10.1088/0256-307X/25/1/059

DO - 10.1088/0256-307X/25/1/059

M3 - 文章

AN - SCOPUS:41849115608

SN - 0256-307X

VL - 25

SP - 216

EP - 218

JO - Chinese Physics Letters

JF - Chinese Physics Letters

IS - 1

ER -

Ab initio study of structural and electronic properties of sodium bromide

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