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首页> 外文期刊>Journal of the Physical Society of Japan >Exchange interaction and T-c in alkaline-earth-metal-oxide-based DMS without magnetic impurities: First principle pseudo-SIC and Monte Carlo calculation
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Exchange interaction and T-c in alkaline-earth-metal-oxide-based DMS without magnetic impurities: First principle pseudo-SIC and Monte Carlo calculation

机译：无磁性杂质的基于碱土金属氧化物的DMS中的交换相互作用和T-c：第一原理拟SIC和Monte Carlo计算

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摘要

The prospects of half-metallic ferromagnetism being induced by the incorporation of C atoms into alkaline-earth-metal-oxides are investigated by the first principle calculation. The origin of the ferromagnetism is discussed through the calculation of the electronic structure and exchange coupling constant by using the pseudo-potential-like self-interaction-corrected local spin density method. The Curie temperature (T-c) is also predicted by employing the Monte Carlo simulation. It is shown that by taking the electron self-interaction into account, the half-metallic ferromagnetism induced by C in the host materials is more stabilized in comparison with the standard local density approximation (LDA) case, and the C's 2p electron states in the bandgap become more localized resulting in the predominance of the short-ranged exchange interaction. While the ferromagnetism in MgO1-xCx,C, is stabilized due to the exchange interaction of the first-nearest neighbor pairs and might be suppressed by the anti-ferromagnetic super-exchange interaction at higher x, the ferromagnetism in CaO1-xCx, SrO1-xCx and BaO1-xCx is stabilized by both the first- and second-nearest neighbor pairs, and T-c monotonously increases with the C concentration.
机译：通过第一原理计算，研究了将碳原子掺入碱土金属氧化物中诱发的半金属铁磁性的前景。通过电子结构的计算和利用伪势似自相互作用校正的局部自旋密度方法，通过交换结构的交换常数来讨论铁磁性的起源。居里温度（T-c）也可以通过蒙特卡罗模拟来预测。结果表明，考虑到电子的自相互作用，与标准局部密度近似（LDA）情况相比，基质材料中C诱导的半金属铁磁性更加稳定，C处的C 2p电子态带隙变得更加局部化，导致短距离交换相互作用占主导。虽然MgO1-xCx，C中的铁磁性由于前近邻对的交换相互作用而稳定，并且可能在较高的x处被反铁磁性超交换相互作用所抑制，但CaO1-xCx，SrO1-中的铁磁性xCx和BaO1-xCx通过第一和第二最近邻对稳定，并且Tc随着C浓度单调增加。

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