First-principles theory of dilute magnetic semiconductors
First-principles theory of dilute magnetic semiconductors
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DOI：
10.1103/revmodphys.82.1633
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发表时间：
2010-05-20
影响因子：
44.1
通讯作者：
Zeller, R.
中科院分区：
文献类型：
--
作者：
Sato, K.;Bergqvist, L.;Zeller, R.
这篇综述总结了最近对稀磁半导体（DMS）的电子结构和磁性的第一性原理研究，这些研究对于自旋电子学的应用很有趣。描述了过渡金属掺杂的 III-V 族和 II-VI 族半导体的电子结构的细节，特别是电子结构如何与杂质的磁特性耦合。此外，从电子结构的角度研究了DMS中铁磁性的潜在机制，以建立解释DMS中磁性化学趋势的统一图景。最近制造高 TC DMS 的努力需要准确的材料设计和可靠的 DMS TC 预测。在这方面，讨论了一种混合方法（有效交换相互作用的从头计算与热性能蒙特卡罗模拟相结合）作为计算 DMS 居里温度的实用方法。讨论了各种 DMS 系统的计算排序温度，并证明了该方法的实用性。此外，为了将 DMS 制造过程中的所有复杂性纳入先进材料设计中，模拟了 DMS 中的旋节线分解，并尝试评估其中不均匀性的影响。最后，回顾了 DMS 输运特性第一性原理理论的最新研究成果。讨论主要基于密度泛函理论的局域密度近似内的电子结构理论。
This review summarizes recent first-principles investigations of the electronic structure and magnetism of dilute magnetic semiconductors (DMSs), which are interesting for applications in spintronics. Details of the electronic structure of transition-metal-doped III-V and II-VI semiconductors are described, especially how the electronic structure couples to the magnetic properties of an impurity. In addition, the underlying mechanism of the ferromagnetism in DMSs is investigated from the electronic structure point of view in order to establish a unified picture that explains the chemical trend of the magnetism in DMSs. Recent efforts to fabricate high-TC DMSs require accurate materials design and reliable TC predictions for the DMSs. In this connection, a hybrid method (ab initio calculations of effective exchange interactions coupled to Monte Carlo simulations for the thermal properties) is discussed as a practical method for calculating the Curie temperature of DMSs. The calculated ordering temperatures for various DMS systems are discussed, and the usefulness of the method is demonstrated. Moreover, in order to include all the complexity in the fabrication process of DMSs into advanced materials design, spinodal decomposition in DMSs is simulated and we try to assess the effect of inhomogeneity in them. Finally, recent works on first-principles theory of transport properties of DMSs are reviewed. The discussion is mainly based on electronic structure theory within the local-density approximation to density-functional theory.