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arXiv 1804.04518cond-mat.mtrl-sci
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稀磁半导体(Ba $_\text{1-x}$ K $_\text{x}$)(Zn $_\text{1-y}$ Mn $_\text{y}$)$_\text{2}$ P $_\text{2}$中的磁相互作用

Magnetic interactions in a proposed diluted magnetic semiconductor (Ba$_\text{1-x}$K$_\text{x}$)(Zn$_\text{1-y}$Mn$_\text{y}$)$_\text{2}$P$_\text{2}$

Huan-Cheng Yang, Kai Liu, Zhong-Yi Lu

摘要:

采用第一性原理电子结构计算方法,研究了BaZn $_2$ P $_2$基稀磁半导体(DMS)中的磁相互作用.对于一个典型的化合物Ba(Zn $_{0.944}$ Mn $_{0.056}$)$_2$ P $_2$,由于Mn原子间的超交换作用和不存在巡回载流子,短程反铁磁耦合占主导地位. K原子部分取代Ba原子,在P原子的$p$轨道上引入巡游空穴载流子,通过P原子和Mn原子之间的$p$-$d$杂化,将Mn原子的自旋极化空穴与远距磁矩连接起来,这对化合物的铁磁性是至关重要的。此外,施加静水压力首先增强然后降低(Ba $_{0.75}$ K $_{0.25}$)(Zn $_{0.944}$ Mn $_{0.056}$)$_2$ P $_2$中的铁磁耦合,转折点在15 GPa左右,这是由压力引起的电子离域变化和$p$ - $d$杂交的综合影响造成的。与BaZn $_2$ As $_2$基DMS相比,P取代As能有效地调制磁耦合.基于BaZn $_2$ P $_2$的DMS和基于BaZn $_2$ As $_2$的DMS的结果都表明,由阴离子桥接的最近的Mn-Mn对之间的鲁棒反铁磁(AFM)耦合对改善这种基于II-II-V的DMS材料的性能是有害的。

英文摘要:

By using first-principles electronic structure calculations, we have studied the magnetic interactions in a proposed BaZn$_2$P$_2$-based diluted magnetic semiconductor (DMS). For a typical compound Ba(Zn$_{0.944}$Mn$_{0.056}$)$_2$P$_2$ with only spin doping, due to the superexchange interaction between Mn atoms and the lack of itinerant carriers, the short-range antiferromagnetic coupling dominates. Partially substituting K atoms for Ba atoms, which introduces itinerant hole carriers into the $p$ orbitals of P atoms so as to link distant Mn moments with the spin-polarized hole carriers via the $p$-$d$ hybridization between P and Mn atoms, is very crucial for the appearance of ferromagnetism in the compound. Furthermore, applying hydrostatic pressure first enhances and then decreases the ferromagnetic coupling in (Ba$_{0.75}$K$_{0.25}$)(Zn$_{0.944}$Mn$_{0.056}$)$_2$P$_2$ at a turning point around 15 GPa, which results from the combined effects of the pressure-induced variations of electron delocalization and $p$-$d$ hybridization. Compared with the BaZn$_2$As$_2$-based DMS, the substitution of P for As can modulate the magnetic coupling effectively. Both the results for BaZn$_2$P$_2$-based and BaZn$_2$As$_2$-based DMSs demonstrate that the robust antiferromagnetic (AFM) coupling between the nearest Mn-Mn pairs bridged by anions is harmful to improving the performance of this II-II-V based DMS materials.

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