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Journal of Computational Electronics

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06-01-2016

DFT studies of electronic structure and dielectric properties in layered perovskite \(\hbox {LaSrAlO}_{4}\)

Authors: Jun Zhou, Weiwei Fan, Qiang Zhou, Kai Wu, Yonghong Cheng

Published in: Journal of Computational Electronics | Issue 2/2016

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Abstract

The structural, electronic, dielectric and optical properties of tetragonal \(\hbox {LaSrAlO}_{4}\) are studied in detail using density functional theory calculations. The energy band structures and density of states are predicted by generalized gradient approximation (GGA) and local density approximation (LDA) respectively. The fundamental band gaps of \(\hbox {LaSrAlO}_{4}\) are all indirect by GGA (2.860 eV) and LDA (2.863 eV) calculations. The complex dielectric function was calculated. There are two peaks in the real part \(\varepsilon _{1}(\omega )\) and three peaks in the imaginary part \(\varepsilon _{2}(\omega )\). The optical spectra are assigned to the interband transition from O valence to La and Sr conduction bands in the low energy region. In addition, the electron energy-loss spectrum, optical conductivity, reflectivity spectrum, and refractive index, are given to support the potential applications for microwave dielectric ceramics.

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Title: DFT studies of electronic structure and dielectric properties in layered perovskite
Authors: Jun Zhou
Weiwei Fan
Qiang Zhou
Kai Wu
Yonghong Cheng
Publication date: 06-01-2016
Publisher: Springer US
Published in: Journal of Computational Electronics / Issue 2/2016
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI: https://doi.org/10.1007/s10825-015-0784-z

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