MnMg $_{2}$ O $_{4}$中可能的磁性拓扑半金属态的从头算研究
Ab initio study on the possible magnetic topological semimetallic state in MnMg$_{2}$O$_{4}$}
摘要：
利用第一性原理计算研究了反尖晶石化合物MnMg $_{2}$ O $_{4}$的电子态.在金刚石晶格上的Mn离子中实现了高自旋态，导致发现该材料是具有约3eV的少数自旋带隙的半金属半金属，并且在布里渊区中也具有线节点。的固有的异常霍尔电导率（AHC）也计算为假设刚性能带结构的系统的化学势的函数，并发现表现出一个峰值结构，最大值为200 S/cm，仅15 meV以上的费米能级。本文还讨论了布里渊区大的AHC与Berry曲率的关系。
英文摘要：
We study the electronic state of an inverse spinel compound MnMg$_{2}$O$_{4}$ based on first-principles calculations. The high-spin state is realized in Mn ions on the diamond lattice, resulting in that this material is found to be a half-metallic semimetal with the minority spin-gap about 3eV, and also with line nodes in the Brillouin zone. The intrinsic anomalous Hall conductivity (AHC) is also computed as a function of the chemical potential of the system assuming the rigid band structure, and is found to exhibit a peak structure with a maximum value of 200 S/cm at only 15 meV above the Fermi level. The relation between the large AHC and Berry curvature in the Brillouin zone is also discussed.
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