Effects of Internal Relaxation under Inplane Strain on the Structural,Electronic and Optical Properties of Perovskite BaZrO3  

作　　者：秦国强 PENG Xiaojun ZHANG Guanglei WU Hongya WANG Caihui YU Gang FU Hua 

机构地区：[1]Hebei Provincial Key Laboratory of Traffic Engineering Materials, Shijiazhuang Tiedao University, Shijiazhuang 050043, China [2]School of Materials Science and Engineering, Shijiazhuang Tiedao University, Shijiazhuang 050043, China

出　　处：《Journal of Wuhan University of Technology(Materials Science)》2017年第2期397-402,共6页武汉理工大学学报（材料科学英文版）

基　　金：Funded by the National Natural Science Foundation of China(No.51502179);the Colleges and Universities in Hebei Province Science and Technology Research Project(No.YQ2014033);the Hebei Key Discipline Construction Project(B2012210004 and E2013210038)

摘　　要：We present the specific ab-initio calculations that detail the variations of perovskite BaZrO3 caused by in-plane strain. Specifically, the internal relaxation, which was not captured in the widely used biaxial strain model, was included in a complementary manner to lattice relaxation. Density functional theory as well as a hybrid functional method based on a plane wave basis set was employed to calculate the lattice structure, elastic constants, electronic properties and optical properties of perovskite BaZrO3. The lattice parameter c exhibited a clear linear dependence on the imposed in-plane strain, but the Poisson＇s ratio caused by internal relaxation was smaller than the elastic deformation, indicating an ＂inelastic＂ or ＂plastic＂ relaxation manner caused by the introduction of internal relaxation. As a result, the related electronic and optical properties of perovskite BaZrO3 were also strongly affected by the in-plane strain, which revealed an effective way to adjust the properties of perovskite BaZrO3 via internal relaxation.We present the specific ab-initio calculations that detail the variations of perovskite BaZrO3 caused by in-plane strain. Specifically, the internal relaxation, which was not captured in the widely used biaxial strain model, was included in a complementary manner to lattice relaxation. Density functional theory as well as a hybrid functional method based on a plane wave basis set was employed to calculate the lattice structure, elastic constants, electronic properties and optical properties of perovskite BaZrO3. The lattice parameter c exhibited a clear linear dependence on the imposed in-plane strain, but the Poisson＇s ratio caused by internal relaxation was smaller than the elastic deformation, indicating an ＂inelastic＂ or ＂plastic＂ relaxation manner caused by the introduction of internal relaxation. As a result, the related electronic and optical properties of perovskite BaZrO3 were also strongly affected by the in-plane strain, which revealed an effective way to adjust the properties of perovskite BaZrO3 via internal relaxation.

关 键 词：thin films internal relaxation in-plane strain perovskite electronic band structure computer simulations optical properties 

分 类 号：TQ132.35[化学工程—无机化工]