Electronic, Optical, Mechanical and Lattice Dynamical Properties of MgBi2O6: A First-Principles Study

Applied Sciences

Chaohao Hu¹  Yan Zhong¹  Lin Liu¹  Dianhui Wang¹ 

[1] School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, China;

关键词: MgBi₂O₆;    optical properties;    mechanical anisotropy;    lattice dynamics;    first-principles calculations;   

DOI  :  10.3390/app9071267

来源: DOAJ

【 摘 要 】

Electronic structure, optical, mechanical, and lattice dynamical properties of the tetragonal MgBi₂O₆ are studied using a first-principles method. The band gap of MgBi₂O₆ calculated from the PBE0 hybrid functional method is about 1.62 eV and agrees well with the experimental value. The calculations on elastic constants show that MgBi₂O₆ exhibits mechanical stability and strong elastic anisotropy. The detailed analysis of calculated optical parameters and effective masses clearly indicate that MgBi₂O₆ has strong optical response in the visible light region and high separation efficiency of photoinduced electrons and holes.

【 授权许可】

Unknown