Electronic Structure And Magnetism of Novel Diluted Magnetic Semiconductors CdGeP 2 : Mn and ZnGeP 2 : Mn
Electronic Structure And Magnetism of Novel Diluted Magnetic Semiconductors CdGeP 2 : Mn and ZnGeP 2 : Mn
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新型稀磁半导体CdGeP 2 : Mn和ZnGeP 2 : Mn的电子结构和磁性
DOI：
10.1080/0141159021000051398
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发表时间：
2003
影响因子：
1.6
通讯作者：
Hisazumi Akai
中科院分区：
文献类型：
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作者：
T. Kamatani;Hisazumi Akai
黄铜矿Ⅱ-Ⅳ-V2半导体CdGeP 2：Mn和ZnGeP 2：Mn是一类新型的稀磁半导体。由于它们的铁磁居里温度比室温高得多，这些DMS是用于自旋电子器件的材料的良好候选者。采用基于Korringa-Kohn-Rostoker相干势近似和局域密度近似（KKR-CPA-LDA）的第一性原理计算方法研究了它们的电子结构和磁性.当Cd或Zn原子被Mn原子取代时，基态磁结构为类纺锤晶。另一方面，如果Mn原子取代Ge原子，系统通过双交换机制变为铁磁性。然而，形成能的计算表明，该系统是不积极有利的。相反，空位（Cd，Vc，Mn）GeP 2或非化学计量（Cd，Ge，Mn）GeP 2的系统也是铁磁性的，而且，能量稳定。我们的结论是，这些变体中的任何一个都具有一种CdGeP 2：Mn的铁磁相。对ZnGeP 2：Mn也得到了类似的结论.
Chalcopyrite II-IV-V 2 semiconductors CdGeP 2 : Mn and ZnGeP 2 : Mn are new types of diluted magnetic semiconductors (DMSs). Since their ferromagnetic Curie temperatures are much higher than room temperature, these DMSs are good candidates for materials to be used in spintronics devices. Their electronic and magnetic structures have been investigated using the first-principles calculations based on the Korringa-Kohn-Rostoker coherent-potential-approximation and local-density-approximation (KKR-CPA-LDA) methods. When Cd or Zn atoms are substituted by Mn atoms, the ground state magnetic structure is spinglass-like. On the other hand, if Mn atoms substitute Ge atoms, the system becomes ferromagnetic through the double-exchange mechanism. However, the calculation of the formation energies shows that this system is not energetically favorable. Instead, the system with vacancies (Cd, Vc, Mn)GeP 2 or a non-stoichiometric (Cd, Ge, Mn)GeP 2 are also ferromagnetic and, moreover, energetically stable. We conclude that either of these variants possess a ferromagnetic phase of the kind CdGeP 2 : Mn. Similar conclusions are obtained for ZnGeP 2 : Mn.
DOI：
10.1143/jjap.39.l1118
发表时间：
2000-11-15
期刊：
JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS
影响因子：
--
作者：
Akinaga, H;Manago, T;Shirai, M
通讯作者：
Shirai, M