Mn δ掺杂立方GaN磁性的密度泛函理论研究
Magnetism in Mn delta-doped cubic GaN: density-functional theory studies
摘要：
用密度泛函理论计算了12.5%和25%Mn δ掺杂立方GAN的磁性。结果表明，单层δ掺杂和半δ掺杂结构表现出较强的基态半金属铁磁性（HMF），双层δ掺杂结构表现出较强的基态反铁磁性（AFM），自旋翻转能为479.0 meV.δ掺杂结构显示出增强的二维磁性。我们讨论了起源的HMF使用一个简单的晶体场模型。最后，我们讨论了基于Mn掺杂GAN的反铁磁/铁磁异质结。
英文摘要：
The magnetism in 12.5% and 25% Mn delta-doped cubic GaN has been investigated using the density-functional theory calculations. The results show that the single-layer delta-doping and half-delta-doping structures show robust ground state half-metallic ferromagnetism (HMF), and the double-layer delta-doping structure shows robust ground state antiferromagnetism (AFM) with large spin-flip energy of 479.0 meV per Mn-Mn pair. The delta-doping structures show enhanced two-dimensional magnetism. We discuss the origin of the HMF using a simple crystal field model. Finally, we discuss the antiferromagnet/ferromagnet heterostructure based on Mn doped GaN.
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