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

Abstract

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.

Special Issue on “Recent Advances in Novel Materials for Future Spintronics”

“…Due to their unique physical properties and wide application, Bi-based oxides have received extensive attention in the fields of multiferroics, superconductivity, and photocatalysis. In this SI, Liu et al [40] investigated the electronic structure as well as the optical, mechanical, and lattice dynamic properties of tetragonal MgBi 2 O 6 using the first-principles method.…”

Influence of the Type and Concentration of the Dopant on the Photocatalytic Activity of Strontium Bismuthate Sr₂Bi₂O₅

“…In recent decades, the interest of researchers in the study of the structure and properties of bismuthates of various alkaline earth metals has increased: magnesium [1][2][3][4][5], calcium [6][7][8][9][10][11][12][13][14][15], strontium and barium [28][29][30][31][32][33][34][35][36][37][38]. One of the most promising areas of their application is heterogeneous photocatalysis.…”