ReB_2的结构和热力学性质的第一性原理计算

利用平面波赝势密度泛函理论计算了ReB2的基本性质参数,包括晶格常数、体弹模量、体弹模量对压强的一阶导数.晶格常数的计算值与实验值及其它理论值符合较好.通过准谐德拜模型研究了ReB2热力学性质,给出了不同压强和不同温度下的热容和德拜温度的计算值,同时获得了相对晶格常数(a/a0,c/c0)、相对体积(V/V0)与压强的关系以及热膨胀系数α与压强和温度的关系.

First-principles Calculation for the Structural and Thermodynamic Properties of ReB_2

Using plane-wave pseudopotential density functional theory method,this paper studies the structural and thermodynamic properties of rhenium diboride ReB2,including the lattice parameter,the bulk modulus,and the first derivative of bulk modulus to pressure.The obtained lattice parameters are in good agreement with the available experimental data and those calculated by others.Through the quasi-harmonic Debye model,the dependences of the relative lattice parameters a/a0 and c/c0 on pressure p,the relative vol...