第一性原理计算LiTaO_3光学性质与热力学性质

采用基于第一性原理的赝势平面波法系统计算了LiTaO3晶体的电子结构、光学性质和热力学性质。能带结构表明LiTaO3晶体重要的结构特征是Ta的6d轨道和O的2p轨道存在强的杂化作用。LiTaO3晶体极限折射率为2.4,在55 eV处有明显的光吸收、光反射和能量损失。室温时LiTaO3的恒容热容为24 J/mol·K,800 K时,徳拜温度达到873。

First-principles Calculations of Optical and Thermodynamic Properties of LiTaO3

First- principles calculations of electronic structure, optical and thermodynamic properties of LiTaO3 were performed using plane -wave pseudopotential method. The important structural character of LiTaO3 was that there was a strong hybridization between Ta -6d orbits and O -2p orbits. The limit refractive index was 2.4. There were the obvious absorption, reflection and energy loss of light at 55 eV. Heat capacity at constant volume was 24 J/tool · K at room temperature and the Debye temperature reached 873 at 800 K.