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Ferromagnetism in Rh-doped SnO_2 from first-principles calculation

机译:从第一性原理计算Rh掺杂SnO_2中的铁磁性

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摘要

The electronic structures and magnetic properties for Rh-doped SnO _2 crystals have been investigated by density functional theory. The results demonstrate a magnetic moment, which mainly arises from d orbital of Rhodium, of 1.0 μ B per Rhodium with a little contribution from the Oxygen atoms surrounding it. The Rh-doped SnO_2 system exhibits half-metallic ferromagnetism with high Curie temperature. Several doped configurations calculations show that there are some robust ferromagnetic couplings between these local magnetic moments. The p-d hybridization mechanism is responsible for the predicted ferromagnetism. These results suggest a recipe obtaining promising dilute magnetic semiconductor by doping nonmagnetic elements in SnO_2 matrix.
机译:利用密度泛函理论研究了掺Rh的SnO _2晶体的电子结构和磁性。结果表明,磁矩主要来自铑的d轨道,为每铑1.0μB,周围的氧原子贡献很小。掺Rh的SnO_2系统具有居里温度高的半金属铁磁性。几种掺杂配置计算表明,这些局部磁矩之间存在一些鲁棒的铁磁耦合。 p-d杂交机制负责预测的铁磁性。这些结果表明,通过在SnO_2基质中掺杂非磁性元素可以获得一种有希望的稀磁性半导体的配方。

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