摘要
利用第一性原理平面波赝势密度泛函理论研究TiO2的结构,其零温零压下的晶格常数和常温下的体弹模量及其对压强的一阶导数的计算结果与实验值和其他理论计算结果相符.通过准谐德拜模型,获得了相对晶格常数、相对体积、体弹模量、热膨胀系数、热容与温度和压强的关系.
By using first-principles plane-wave pseudopotential method of density functional theory,structures and thermodynamic properties of TiO2 are investigated.Calculated lattice parameters,bulk modulus,and the first order pressure derivative of bulk modulus are consistent with experimental result and theoretical analysis.In a quasi-harmonic Debye model,relative lattice parameters,relative volume,bulk modulus,thermal expansion,and heat capacity under different temperatures and pressures are successfully obtained.
出处
《计算物理》
EI
CSCD
北大核心
2011年第1期105-110,共6页
Chinese Journal of Computational Physics
关键词
密度泛函理论
准谐德拜模型
热力学性质
density functional theory
quasi-harmonic Debye model
thermodynamics properties
