采用第一性原理的平面波极软赝势的密度泛函理论研究了ZnSe的结构,在0K时晶格常数、体弹性模量及其对于压强的一阶导数.计算结果与实验值和其它理论计算的结果相符.通过准谐德拜模型,计算出不同温度和压强下的热容和德拜温度热膨胀系数.发现ZnSe的热容随着压强的增加而减小,德拜温度随着压强的增加而增加.并成功地获得了0GPa下体弹性模量、热容和热力学温度的关系.
Through adopting first-principles plane-wave ultrasoft pseudopotential method of density functional theory,the structures and thermodynamic properties of ZnSe were studied.The calculated lattice parameters,bulk modulus and the first order pressure derivative of bulk modulus are agree with the experimental data and other calculated results.By using the quasi-harmonic Debye model,Debye temperature and heat capacity under different temperatures and pressures were successfully obtained.It is appeared that when the applied pressure is increasing,the Debye temperature increases,while the heat capacity shows an opposite trend.The relative lattice parameters and relative volume,the bulk modulus,thermal expansion versus temperature and pressure were also investigated.
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