Ab-Initio Calculation of the Basic Magnetic Properties of (Mn, Cr, V)-doped MgSiN2
Ab-Initio Calculation of the Basic Magnetic Properties of (Mn, Cr, V)-doped MgSiN2
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(Mn, Cr, V) 掺杂 MgSiN2 基本磁性能的从头计算
DOI：
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发表时间：
2011
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通讯作者：
J. Rufinus
中科院分区：
文献类型：
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作者：
J. Rufinus
目前对半导体自旋电子学这一新兴领域的兴趣主要集中在掺杂过渡金属的二元材料上，如掺杂锰的砷化镓、氮化镓等。然而，近年来，由于一些实验证实了黄铜矿化合物的高居里温度，对掺杂过渡金属的三元半导体的探索得到了加强。采用广义梯度近似下的密度泛函理论研究了（Mn, Cr， V）掺杂的三元材料MgSiN2。结果表明，Mn掺杂的MgSiN2对MnMg （Mn取代Mg位）具有反铁磁性，对MnSi （Mn取代Si位）具有铁磁性。另一方面，发现（Cr， V）掺杂的MgSiN2具有铁磁性，与取代位无关。
The current interest in the emerging field of semiconductor spintronics is mostly focused on transition metal-doped binary materials, e.g. Mn-doped GaAs, GaN, etc. Recently, however, the explorations of transition metal-doped ternary semiconductors have intensified, due to some experimental confirmations of high Curie temperature in chalcopyrite compounds. A density functional theory within generalized gradient approximation study was performed on (Mn, Cr, V)-doped ternary material MgSiN2. Our results show Mn-doped MgSiN2 to be antiferromagnetic for MnMg (Mn substitutes Mg site) and ferromagnetic for MnSi (Mn substitutes Si site). On the other hand, (Cr, V)-doped MgSiN2 was found to be ferromagnetic, independent of the substitution sites.