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中国物理学会期刊

碳掺杂BaTiO3的电子结构和磁性研究

CSTR: 32037.14.aps.61.247102

Electronic structure and magnetic properties in C-doped BaTiO3: A first-principles calculations

CSTR: 32037.14.aps.61.247102
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  • 基于密度泛函理论, 从头计算了C间隙和替位氧掺杂立方结构BaTiO3的电子结构和磁学性质. 结果表明C掺杂BaTiO3在自旋极化状态下的总能量比自旋非极化状态下的总能量小, 说明C掺杂BaTiO3的基态具有铁磁性. 从态密度和自旋电子密度分布可知, C位于BaTiO3间隙的磁性机理和过渡金属掺杂半导体产生磁性的机理类似; C替位掺杂BaTiO3体系磁性源于未配对的C2p电子.

     

    Based on density functional theory calculations, the electronic structure and magnetic properties of C-doped BaTiO3 are investigated. It is found that the BaTiO3 doped by a nonmagnetic 2p light element (C) is ferromagnetic. The local magnetic moment is mainly localized on doped C atoms for Csub, while ferromagnetism in Cins comes from precipitation of magnetic ions Ti3+. Our results indicate that the proposed C-doped BaTiO3 is a potential candidate for dilute magnetic semiconductor material and multiferroics material.

     

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