LaPO4和ScPO4电子结构和光学性质的第一性原理研究

本文采用基于密度泛函理论的第一性原理平面波赝势方法，对LaPO₄和ScPO₄的能带结构、电子态密度及光学性质进行计算和分析.计算结果表明：LaPO₄的禁带宽度为5.646 eV,ScPO₄的禁带宽度为4.531 eV. LaPO₄晶体价带顶主要由P-3s、P-3p及O-2p态贡献，导带底主要是由La-5d态贡献；ScPO₄晶体价带顶主要由P-3s、P-3p及O-2p态贡献，导带顶主要是由Sc-3d态贡献.就光学性质而言，ScPO₄的静介电常数是2.03,比LaPO₄(1.92)的静介电常数大，体系极化能力较好.

First principles study on electronic structures of LaPO4 and ScPO4

In this paper, the first-principles plane-wave pseudopotential method based on density functional theory is used to calculate and analyze the electron density of state and optical properties of the band structure of LaPO4 and ScPO4. The calculated results show that the band gap of LaPO4 is 5.646 eV and that of ScPO4 is 4.531 eV.The top of valence band of LaPO4 crystal is mainly contributed by P-3s, P-3p and O-2p states, while the bottom of conduction band is mainly contributed by La-5d state. The valence band top of ScPO4 crystal is mainly contributed by P-3s, P-3p and O-2p states, and the conduction band top is mainly contributed by Sc-3d states. In terms of optical properties, the static dielectric constant of ScPO4 is 2.03, which is larger than that of LaPO4(1.92), and the polarization ability of the system is better.