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

doi:10.1088/1674-1056/27/6/067103

paper

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

arXiv:1804.04518 · doi:10.1088/1674-1056/27/6/067103

Abstract

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.

arXiv comment7 pages, 6 figures, 1 table; Accepted by Chinese Physics B (2018)

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Magnetic interactions in a proposed diluted magnetic semiconductor (Ba1-x​Kx​)(Zn1-y​Mny​)2​P2​

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