First-principles study of the electronic structure and optical properties of cubic Perovskite NaMgF3

doi:10.1088/1674-1056/23/3/037104

中国物理B ›› 2014, Vol. 23 ›› Issue (3): 37104-037104.doi: 10.1088/1674-1056/23/3/037104

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

First-principles study of the electronic structure and optical properties of cubic Perovskite NaMgF₃

李贞丽^{a b}, 安辛友^b, 程新路^a, 王雪敏^b, 张红^a, 彭丽萍^b, 吴卫东^b

a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610064, China;
b Science and Technology on Plasma Physics Laboratory, Research Center of Laser Fusion, Chinese Academy of Engineering Physics, Mianyang 621900, China

收稿日期:2013-07-31 修回日期:2013-09-17 出版日期:2014-03-15 发布日期:2014-03-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11176020).

First-principles study of the electronic structure and optical properties of cubic Perovskite NaMgF₃

Li Zhen-Li (李贞丽)^{a b}, An Xin-You (安辛友)^b, Cheng Xin-Lu (程新路)^a, Wang Xue-Min (王雪敏)^b, Zhang Hong (张红)^a, Peng Li-Ping (彭丽萍)^b, Wu Wei-Dong (吴卫东)^b

a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610064, China;
b Science and Technology on Plasma Physics Laboratory, Research Center of Laser Fusion, Chinese Academy of Engineering Physics, Mianyang 621900, China

Received:2013-07-31 Revised:2013-09-17 Online:2014-03-15 Published:2014-03-15
Contact: Peng Li-Ping E-mail:pengliping2005@126.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11176020).

摘要/Abstract

摘要： The structural, electronic, and optical properties of cubic perovskite NaMgF₃ are calculated by plane-wave pseudopotential density functional theory. The calculated lattice constant a₀, bulk modulus B₀, and the derivative of bulk modulus B₀’ are 3.872 Å, 78.2 GPa, and 3.97, respectively. The results are in good agreement with the available experimental and theoretical values. The electronic structure shows that cubic NaMgF₃ is an indirect insulator with a wide forbidden band gap of E_g=5.90 eV. The contribution of the different bands is analyzed by total and partial density of states curves. Population analysis of NaMgF₃ indicates that there is strong ionic bonding in the MgF₂ unit, and a mixture of ionic and weak covalent bonding in the NaF unit. Calculations of dielectric function, absorption coefficient, refractive index, electronic energy loss spectroscopy, optical reflectivity, and conductivity are also performed in the energy range 0 to 70 eV.

关键词: density functional theory, cubic perovskite NaMgF₃, electronic properties, optical properties

Abstract: The structural, electronic, and optical properties of cubic perovskite NaMgF₃ are calculated by plane-wave pseudopotential density functional theory. The calculated lattice constant a₀, bulk modulus B₀, and the derivative of bulk modulus B₀’ are 3.872 Å, 78.2 GPa, and 3.97, respectively. The results are in good agreement with the available experimental and theoretical values. The electronic structure shows that cubic NaMgF₃ is an indirect insulator with a wide forbidden band gap of E_g=5.90 eV. The contribution of the different bands is analyzed by total and partial density of states curves. Population analysis of NaMgF₃ indicates that there is strong ionic bonding in the MgF₂ unit, and a mixture of ionic and weak covalent bonding in the NaF unit. Calculations of dielectric function, absorption coefficient, refractive index, electronic energy loss spectroscopy, optical reflectivity, and conductivity are also performed in the energy range 0 to 70 eV.

Key words: density functional theory, cubic perovskite NaMgF₃, electronic properties, optical properties

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.20.-b (Electron density of states and band structure of crystalline solids) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

李贞丽, 安辛友, 程新路, 王雪敏, 张红, 彭丽萍, 吴卫东. First-principles study of the electronic structure and optical properties of cubic Perovskite NaMgF₃[J]. 中国物理B, 2014, 23(3): 37104-037104.

Li Zhen-Li (李贞丽), An Xin-You (安辛友), Cheng Xin-Lu (程新路), Wang Xue-Min (王雪敏), Zhang Hong (张红), Peng Li-Ping (彭丽萍), Wu Wei-Dong (吴卫东). First-principles study of the electronic structure and optical properties of cubic Perovskite NaMgF₃[J]. Chin. Phys. B, 2014, 23(3): 37104-037104.

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First-principles study of the electronic structure and optical properties of cubic Perovskite NaMgF₃

First-principles study of the electronic structure and optical properties of cubic Perovskite NaMgF₃

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