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

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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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Acknowledgments

Financial support from the National Natural Science Foundation of China (Grant No. 51507133), the China Postdoctoral Science Foundation (Grant No. 2015M572556), and the New faculty research support program of Xi’an Jiaotong University is gratefully acknowledged.

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Authors and Affiliations

  1. State Key Laboratory of Electrical Insulation and Power Equipment, Xi’an Jiaotong University, Xi’an, 710049, People’s Republic of China

    Jun Zhou, Weiwei Fan, Kai Wu & Yonghong Cheng

  2. Wind Power Technology Center of Gansu Electric Power Company, Lanzhou, 730050, People’s Republic of China

    Qiang Zhou

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  1. Jun Zhou
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  2. Weiwei Fan
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Correspondence to Jun Zhou.

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Zhou, J., Fan, W., Zhou, Q. et al. DFT studies of electronic structure and dielectric properties in layered perovskite \(\hbox {LaSrAlO}_{4}\) . J Comput Electron 15, 466–472 (2016). https://doi.org/10.1007/s10825-015-0784-z

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