Computational materials design of filled tetrahedral compound magnetic semiconductors

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• 作者：K. Sato ; ^{ksato@mp.es.osaka-u.ac.jp} ; S. Fujimoto ; H. Fujii ; T. Fukushima ; H. Katayama-Yoshida
• 关键词：Semiconductor spintronics ; Magnetic semiconductor ; First-principles calculations ; Materials design
• 刊名：Physica B
• 出版年：2012
• 期刊代码：53_09214526
• 类别：ph
• 出版时间：1 August, 2012
• 卷：407
• 期：15
• 页码：2950-2953
• 文件大小：263 K

摘要

Based on first-principles calculations within the density functional theory, materials design of filled tetrahedral compound magnetic semiconductors is proposed. By using the Korringa-Kohn-Rostoker coherent potential approximation, electronic structures of Mn-doped LiZnAs, LiZnP and LiZnN are calculated. First, by estimating free energy, phase diagrams of these systems are predicted. It is shown that these systems are phase separating systems and favor spinodal decomposition. However, by introducing Li vacancies, spinodal decomposition is strongly suppressed and Mn can be doped up to high concentration. Moreover, the introduced Li vacancies induce ferromagnetic interaction between Mn and thus we can expect high Curie temperature (T_C) in these systems. To see the chemical trend, electronic structure and T_C of Li(Zn, Cr)As are also calculated.