Ab Initio Study of Structural and Electronic Properties of Sodium Bromide

钠溴化物(NaBr ) 的结构、电子的性质被密度调查在为交换和关联精力的概括坡度近似(GGA ) 以内的功能的理论(DFT ) 。平衡格子常数，体积模量和它的压力衍生物被适合计算全部的精力到状态的第三顺序的 Birch-Murnaghan 方程获得。沿着在 Brillouin 地区，状态(DOS ) 的密度和状态(PDOS ) 的部分密度的更高的对称轴的乐队结构被介绍。结果被讨论了并且与可得到的试验性、理论的数据相比。

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.