Elastic and optical properties of sillenites: First principle calculations

Date
2020-04
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Source Title
Ferroelectrics
Print ISSN
0015-0193
Electronic ISSN
Publisher
Taylor & Francis
Volume
57
Issue
1
Pages
98 - 104
Language
English
Type
Article
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Abstract

In the present paper, we have investigated the electronic structure of some sillenites - Bi12MO20 (M = Ti, Ge, and Si) compounds based on the density functional theory. The mechanical and optical properties of Bi12MO20 have also been computed. The second-order elastic constants have been calculated, and the other related quantities have also been estimated in the present work. The band gap trend in Bi12MO20 can be understood from the nature of their electronic structures. The obtained electronic band structure for all Bi12MO20 compounds is semiconductor in nature. Similar to other oxides, there is a pronounced hybridization of electronic states between M-site cations and anions in Bi12MO20. Based on the obtained electronic structures, we further calculate the frequency-dependent dielectric function and other optical functions.

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Keywords
Ab initio calculation, Electronic structure, Mechanical properties, Optical properties
Citation
Published Version (Please cite this version)