对于平衡晶格常数、体模量、结合能和能带结构的计算结果与从头算赝势方法较接近；
The calculation results for the lattice constant, bulk modulus, cohesive and electronic band structure agree with that results of ah initio pseudpotential method.
依据这种电子结构计算了晶格常数、结合能、势能曲线、体弹性模量和线热膨胀系数随温度的变化，理论值与实验值均符合较好。
At the same time we curve fit the bulk modulus B of these binary alloys using the results and least square mothod.
依据这种电子结构计算了晶格常数、结合能、势能曲线、体弹性模量和线热膨胀系数随温度的变化，理论值与实验值均符合较好。
At the same time we curve fit the bulk modulus B of these binary alloys using the results and least square mothod.
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