Ferromagnetism in Mn-doped
Ferromagnetism in Mn-doped
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发表时间：
2016
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影响因子：
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通讯作者：
B. Kang;K. Song;H. Lee
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作者：
B. Kang;K. Song;H. Lee
采用第一性原理计算方法研究了Mn含量分别为3.125%、6.25%和9.375%的AlGaMnP 2化合物的电子性质和磁性。Mn掺杂的AlGaP 2黄铜矿无论有无Al、Ga或P原子的缺陷都产生强的半金属基态。铁磁态是能量上最有利的状态。Mn掺杂的自旋极化是稳定的，由于原子内交换耦合，磁矩接近4 B。基质Al、Ga或P原子在费米能级的状态主要是P-3 p特征，这介导Mn-3d和P-3 p状态之间的强相互作用。具有高磁矩的铁磁态起源于无缺陷的p-d耦合形成的P（3 p）-Mn（3d）P（3 p）杂化相互作用。值得注意的是，铁磁性产生于两个不同的特性极化子和空穴介导的交换耦合。
The electronic property and the magnetism of AlGaMnP2 compound by 3.125 %, 6.25 %, and 9.375 % Mn concentrations were investigated using the first-principles calculations. The Mn-doped AlGaP2 chalcopyrite with or without defect of Al, Ga, or P atom yields a strong half-metallic ground state. The ferromagnetic state is the most energetically favorable one. The spin-polarization of Mn dopant is stable with a magnetic moment close to 4B due to intra-atomic exchange coupling. The states of host Al, Ga, or P atoms at the Fermi level are mainly a P-3p character, which mediates a strong interaction between the Mn-3d and P-3p states. The ferromagnetic state with high magnetic moment is originated from the hybridized P(3p)-Mn(3d)P(3p) interaction formed through the p-d coupling without the defects. It is noted that the ferromagnetism arises from two distinguishing characteristics by polarons and by holes-mediated exchange-coupling.