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

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

Abstract

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.

Keywords: CdCr₂S₄ semiconductor effective mass optical properties density functional theory

Received: 04 December 2015
Revised: 22 February 2016
Accepted manuscript online:

PACS:	75.50.Pp	(Magnetic semiconductors)
	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)

Fund:

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).

Corresponding Authors: Xiang-Rong Chen, Bang-Gui Liu
E-mail: xrchen@scu.edu.cn;bgliu@iphy.ac.cn

Cite this article:

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 2016 Chin. Phys. B 25 057501

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

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