Band gap engineering and optical response of the ACr₂S₄ (A=Fe, Co) normal spinels using PBE+U and TB-mBJ potentials

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• 作者：Saurabh Samanta ; Sapan Mohan Saini ; ^{smsaini.phy@nitrr.ac.in}
• 刊名：Journal of Physics and Chemistry of Solids
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：102
• 期：Complete
• 页码：130-135
• 全文大小：1017 K
• 卷排序：102

文摘

Electronic and optical properties of ACr2S4 (A=Fe, Co) spinels are investigated using PBE+U and TB-mBJ scheme. Splitting of A-d and Cr-d states is responsible for larger band gap using TB-mBJ scheme. Anisotropic behavior in the reflectivity spectra particularly in the low energy in FeCr2S4 using both schemes has been investigated.