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Article

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

by
Lin Liu
1,
Dianhui Wang
1,2,
Yan Zhong
1,2 and
Chaohao Hu
1,2,*
1
School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, China
2
Guangxi Key Laboratory of Information Materials, Guilin University of Electronic Technology, Guilin 541004, China
*
Author to whom correspondence should be addressed.
Appl. Sci. 2019, 9(7), 1267; https://doi.org/10.3390/app9071267
Submission received: 28 February 2019 / Revised: 15 March 2019 / Accepted: 18 March 2019 / Published: 27 March 2019
(This article belongs to the Special Issue Recent Advances in Novel Materials for Future Spintronics)
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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.
Keywords: MgBi2O6; optical properties; mechanical anisotropy; lattice dynamics; first-principles calculations MgBi2O6; optical properties; mechanical anisotropy; lattice dynamics; first-principles calculations

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MDPI and ACS Style

Liu, L.; Wang, D.; Zhong, Y.; Hu, C. Electronic, Optical, Mechanical and Lattice Dynamical Properties of MgBi2O6: A First-Principles Study. Appl. Sci. 2019, 9, 1267. https://doi.org/10.3390/app9071267

AMA Style

Liu L, Wang D, Zhong Y, Hu C. Electronic, Optical, Mechanical and Lattice Dynamical Properties of MgBi2O6: A First-Principles Study. Applied Sciences. 2019; 9(7):1267. https://doi.org/10.3390/app9071267

Chicago/Turabian Style

Liu, Lin, Dianhui Wang, Yan Zhong, and Chaohao Hu. 2019. "Electronic, Optical, Mechanical and Lattice Dynamical Properties of MgBi2O6: A First-Principles Study" Applied Sciences 9, no. 7: 1267. https://doi.org/10.3390/app9071267

APA Style

Liu, L., Wang, D., Zhong, Y., & Hu, C. (2019). Electronic, Optical, Mechanical and Lattice Dynamical Properties of MgBi2O6: A First-Principles Study. Applied Sciences, 9(7), 1267. https://doi.org/10.3390/app9071267

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