畸形钙钛矿DyMnO3电子结构与光学性质的第一性原理研究

doi:10.19596/j.cnki.1001-246x.7645

计算物理 ›› 2018, Vol. 35 ›› Issue (3): 350-356.DOI: 10.19596/j.cnki.1001-246x.7645

畸形钙钛矿DyMnO₃电子结构与光学性质的第一性原理研究

蔡鲁刚

菏泽学院物理与电子工程学院, 山东菏泽 274015

收稿日期:2017-02-23 修回日期:2017-06-21 出版日期:2018-05-25 发布日期:2018-05-25
作者简介:蔡鲁刚(1981-),male,doctor,lecturer,major in computational physics,E-mail:cailugang@163.com
基金资助:
Supported by National Natural Science Foundation of China (11547265), Natural Science Foundation of Shandong Province (ZR2015AM025), Doctoral Research Program of Heze University (XY14BS003)

A First-Principles Study on Electronic and Optical Properties of Distorted Perovskite DyMnO₃

CAI Lugang

Department of Physics and Electronic Engineering, Heze University, Heze 274015, China

Received:2017-02-23 Revised:2017-06-21 Online:2018-05-25 Published:2018-05-25
Supported by:
Supported by National Natural Science Foundation of China (11547265), Natural Science Foundation of Shandong Province (ZR2015AM025), Doctoral Research Program of Heze University (XY14BS003)

摘要/Abstract

摘要： 基于密度泛函理论的广义梯度近似对畸形钙钛矿DyMnO₃的基态电子结构及光学性质进行计算和分析.结果表明优化的晶体结构参数与实验结果相符合，DyMnO₃具有非间接带隙大小为0.91 eV的能带结构，结合态密度分析了各元素价电子态的分布.计算分析包括介电常数，吸收系数，反射率等光学性质.

关键词: 钙钛矿, 电子结构, 光学性质, 第一性原理

Abstract: Ground-state electronic structure and optical properties of distorted perovskite DyMnO₃ are investigated in the frame of density functional theory within generalized gradient approximation (GGA). Optimized lattice constants are reasonable in agreement with experimental data. Electronic band structure, density of states and partial density of states of elements are obtained. It shows that DyMnO₃ exhibit an indirect band gap of 0.91 eV. Dielectric function, optical reflectivity, refractive index, extinction coefficient, electron energy loss, and absorption coefficient are calculated and analyzed for radiation up to 35 eV.

Key words: distorted perovskite, electronic structure, optical property, first-principles

中图分类号:

O481.1

蔡鲁刚. 畸形钙钛矿DyMnO₃电子结构与光学性质的第一性原理研究[J]. 计算物理, 2018, 35(3): 350-356.

CAI Lugang. A First-Principles Study on Electronic and Optical Properties of Distorted Perovskite DyMnO₃[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 35(3): 350-356.

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畸形钙钛矿DyMnO₃电子结构与光学性质的第一性原理研究

A First-Principles Study on Electronic and Optical Properties of Distorted Perovskite DyMnO₃

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