N掺杂钛酸盐的电子结构和磁性研究

物理学报

N掺杂钛酸盐的电子结构和磁性研究

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谭兴毅, 陈长乐, 金克新, 陈鹏. 2011: N掺杂钛酸盐的电子结构和磁性研究, 物理学报, 60(12): 453-459.

引用本文:

谭兴毅, 陈长乐, 金克新, 陈鹏. 2011: N掺杂钛酸盐的电子结构和磁性研究, 物理学报, 60(12): 453-459.

2011: Ferromagnetism properties in nitrogen-doped titanate：A first principles calculations, Acta Physica Sinica, 60(12): 453-459.

Citation:

2011: Ferromagnetism properties in nitrogen-doped titanate：A first principles calculations, Acta Physica Sinica, 60(12): 453-459.

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

摘要: 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N2p电子和价带顶O2p电子间的p-p耦合作用.
- 钛酸盐 /
- 电子结构 /
- 磁学性质
Abstract: 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.