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Electronic, Optical, Mechanical and Lattice Dynamical Properties of MgBi<sub>2</sub>O<sub>6</sub>: A First-Principles Study

Electronic structure, optical, mechanical, and lattice dynamical properties of the tetragonal MgBi<sub>2</sub>O<sub>6</sub> are studied using a first-principles method. The band gap of MgBi<sub>2</sub>O<sub>6</sub> calculated from the PBE0 hybrid functional method is about 1.62 eV and agrees well wi...

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Principais autores: Lin Liu, Dianhui Wang, Yan Zhong, Chaohao Hu
Format: Artigo
Sprog:Inglês
Udgivet: MDPI AG 2019-03-01
Serier:Applied Sciences
Fag:
MgBi<sub>2</sub>O<sub>6</sub>
optical properties
mechanical anisotropy
lattice dynamics
first-principles calculations
Online adgang:https://www.mdpi.com/2076-3417/9/7/1267
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