Electronic structure and magnetic interactions in Zn-doped 尾-Ga₂O₃ from first-principles calculations

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• 作者：Yanrui Guo ; ^{yanrui_g@163.com" class="auth_mail} ; Huiyu Yan ; Qinggong Song ; Yifei Chen ; Songqing Guo
• 关键词：Zn-doped 尾-Ga2O3 ; Electronic structure ; Ferromagnetic semiconductor ; First-principles
• 刊名：Computational Materials Science
• 出版年：May, 2014
• 年：2014
• 卷：87
• 期：Complete
• 页码：198-201
• 全文大小：963 K

文摘

By using first-principles calculation method, the electronic structure and magnetic interactions of Zn-doped 尾-Ga₂O₃ have been investigated. The calculated results indicate that Zn-doped 尾-Ga₂O₃ with spin-polarized state has lower energy than that with nonspin-polarized state. Zn-doped 尾-Ga₂O₃ is a ferromagnetic (FM) semiconductor with 100% spin polarization. The magnetic moment of Zn-doped 尾-Ga₂O₃ is about 1.0 渭_B per cell, which mainly comes from the unpaired 2p electron of O atoms around Zn dopant. The magnetic moment decreases to 0.49 渭_B when oxygen vacancy is introduced. It suggests that the ferromagnetism in Zn-doped 尾-Ga₂O₃ originates from the p-d hybridization of oxygen and zinc atoms. FM coupling is always favorable for configurations in which two Zn atoms substitute either tetrahedral or octahedral sites. Zn-doped 尾-Ga₂O₃ can be free from clustering effect.