摘要
The electronic structures, the effective masses, and optical properties of spinel CdCr_2S_4 are studied by using the fullpotential linearized augmented planewave method and a modified Becke–Johnson exchange functional within the densityfunctional 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 CdCr_2S_4. These should be useful to deeply understand spinel CdCr_2S_4 as a ferromagnetic semiconductor for possible semiconductor spintronic applications.
The electronic structures, the effective masses, and optical properties of spinel CdCr_2S_4 are studied by using the fullpotential linearized augmented planewave method and a modified Becke–Johnson exchange functional within the densityfunctional 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 CdCr_2S_4. These should be useful to deeply understand spinel CdCr_2S_4 as a ferromagnetic semiconductor for possible semiconductor spintronic applications.
基金
Project supported by the Joint Fund of the National Natural Science Foundation of China
the China Academy of Engineering Physics(Grant Nos.U1430117and U1230201)
