First-principles investigation of electronic structure, effective carrier masses, and optical properties of ferromagnetic semiconductor CdCr2S4

doi:10.1088/1674-1056/25/5/057501

中国物理B ›› 2016, Vol. 25 ›› Issue (5): 57501-057501.doi: 10.1088/1674-1056/25/5/057501

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

First-principles investigation of electronic structure, effective carrier masses, and optical properties of ferromagnetic semiconductor CdCr₂S₄

Xu-Hui Zhu(朱旭辉), Xiang-Rong Chen(陈向荣), Bang-Gui Liu(刘邦贵)

1. Institute of Atomic and Molecular Physics, College of Physical Science and Technology, Sichuan University, Chengdu 610065, China;
2. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
3. Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064, China

收稿日期:2015-12-04 修回日期:2016-02-22 出版日期:2016-05-05 发布日期:2016-05-05
通讯作者: Xiang-Rong Chen, Bang-Gui Liu E-mail:xrchen@scu.edu.cn;bgliu@iphy.ac.cn
基金资助:
Project supported by the Joint Fund of the National Natural Science Foundation of China and the China Academy of Engineering Physics (Grant Nos. U1430117 and U1230201).

First-principles investigation of electronic structure, effective carrier masses, and optical properties of ferromagnetic semiconductor CdCr₂S₄

Xu-Hui Zhu(朱旭辉)^1,2, Xiang-Rong Chen(陈向荣)^1,3, Bang-Gui Liu(刘邦贵)²

1. Institute of Atomic and Molecular Physics, College of Physical Science and Technology, Sichuan University, Chengdu 610065, China;
2. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
3. Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064, China

Received:2015-12-04 Revised:2016-02-22 Online:2016-05-05 Published:2016-05-05
Contact: Xiang-Rong Chen, Bang-Gui Liu E-mail:xrchen@scu.edu.cn;bgliu@iphy.ac.cn
Supported by:
Project supported by the Joint Fund of the National Natural Science Foundation of China and the China Academy of Engineering Physics (Grant Nos. U1430117 and U1230201).

摘要/Abstract

摘要：

The electronic structures, the effective masses, and optical properties of spinel CdCr₂S₄ are studied by using the full-potential linearized augmented planewave method and a modified Becke-Johnson exchange functional within the density-functional theory. Most importantly, the effects of the spin-orbit coupling (SOC) on the electronic structures and carrier effective masses are investigated. The calculated band structure shows a direct band gap. The electronic effective mass and the hole effective mass are analytically determined by reproducing the calculated band structures near the BZ center. SOC substantially changes the valence band top and the hole effective masses. In addition, we calculated the corresponding optical properties of the spinel structure CdCr₂S₄. These should be useful to deeply understand spinel CdCr₂S₄ as a ferromagnetic semiconductor for possible semiconductor spintronic applications.

关键词: CdCr₂S₄ semiconductor, effective mass, optical properties, density functional theory

Abstract:

Key words: CdCr₂S₄ semiconductor, effective mass, optical properties, density functional theory

中图分类号: (Magnetic semiconductors)

75.50.Pp

71.18.+y (Fermi surface: calculations and measurements; effective mass, g factor) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

朱旭辉, 陈向荣, 刘邦贵. First-principles investigation of electronic structure, effective carrier masses, and optical properties of ferromagnetic semiconductor CdCr₂S₄[J]. 中国物理B, 2016, 25(5): 57501-057501.

Xu-Hui Zhu(朱旭辉), Xiang-Rong Chen(陈向荣), Bang-Gui Liu(刘邦贵). First-principles investigation of electronic structure, effective carrier masses, and optical properties of ferromagnetic semiconductor CdCr₂S₄[J]. Chin. Phys. B, 2016, 25(5): 57501-057501.

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First-principles investigation of electronic structure, effective carrier masses, and optical properties of ferromagnetic semiconductor CdCr₂S₄

First-principles investigation of electronic structure, effective carrier masses, and optical properties of ferromagnetic semiconductor CdCr₂S₄

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