First principles calculations of magnetic, electronic and optical properties of (Mn-Fe) co-doped SrTiO₃

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• 作者：T. Shen^a ; ^b ; ^{taoshenchina@163.com" class="auth_mail" title="E-mail the corresponding author} ; ^{shentao@hrbust.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; C. Hu^b ; H.L. Dai^b ; W.L. Yang^b ; H.C. Liu^c ; C.L. Tan^b ; X.L. Wei^a
• 关键词：First principle ; Optical properties ; Electronic structure ; Diluted magnetic semiconductor
• 刊名：Optik - International Journal for Light and Electron Optics
• 出版年：2016
• 出版时间：March 2016
• 年：2016
• 卷：127
• 期：5
• 页码：3055-3058
• 全文大小：1213 K

文摘

We report the electronic, magnetic, and optical properties of Fe–Mn co-doped SrTiO₃ using density functional theory within generalized gradient approximation. The co-doping system shows a ferrimagnetic behavior. The magnetic moments of Fe and Mn atoms are reduced by the hybridization between the O atoms and metal atoms. A half-metallic characteristic is shown in the doped system. In order to investigate the influence of the co-doping on the optical properties of SrTiO₃, the extinction coefficient k(ω) and refractive index n(ω) are calculated.