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中国物理学会期刊

N掺杂钛酸盐的电子结构和磁性研究

CSTR: 32037.14.aps.60.127102

Ferromagnetism properties in nitrogen-doped titanate: A first principles calculations

CSTR: 32037.14.aps.60.127102
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  • 基于密度泛函理论,从头计算了N掺杂立方结构钛酸盐的电子结构和磁学性质.结果表明,N掺杂钛酸盐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N掺杂钛酸盐的基态具有铁磁性.从态密度和自旋密度分析可知,其磁性源于掺杂的N 2p电子和价带顶O 2p电子间的p-p耦合作用.

     

    Based on the density functional theory, the electronic properties of N-doped titanates are investigated. It is found that the titanate doped by a nonmagnetic 2p light element N is ferromagnetic. The local magnetic moment is localized mainly on doped N atoms. Our results indicate that the N-doped titanates may be potential candidates for dilute magnetic semiconducting materials and multiferric materials.

     

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