First‐principles calculations of exchange interactions in CuAlO2 based dilute magnetic semiconductors with carrier doping
First‐principles calculations of exchange interactions in CuAlO2 based dilute magnetic semiconductors with carrier doping
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DOI：
10.1002/pssc.200669625
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发表时间：
2006-09
期刊：
影响因子：
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通讯作者：
H. Kizaki;Kazunori Sato;H. Katayama‐Yoshida
中科院分区：
文献类型：
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作者：
H. Kizaki;Kazunori Sato;H. Katayama‐Yoshida
采用Korringa-Kohn-Rostoker方法结合局域密度近似下的相干势近似，计算了载流子掺杂CuAlO 2基稀磁半导体的电子结构和磁性.载流子掺杂处理是由替代Mg在Al位模拟。居里温度由平均场近似从铁磁态和顺磁态之间的总能量差估计。结果表明，（Cu0.95，V0.05）（Al 1-x，Mgx）O2由于在顺磁性的（Cu0.95，V0.05）AlO 2中引入空穴而具有铁磁性.（© 2006 WILEY-VCH Verlag GmbH & Co. KGaA，魏因海姆）
The electronic structure and the magnetic properties of carrier doped CuAlO2 based dilute magnetic semiconductors (DMSs) are calculated by using the Korringa-Kohn-Rostoker method combined with the coherent potential approximation within the local density approximation. Carrier doping treatment is simulated by substitutional Mg at Al site. Curie temperature is estimated by the mean-field approximation from the total energy difference between ferromagnetic states and paramagnetic states. It is found that (Cu0.95, V0.05)(Al1–x, Mgx)O2 shows ferromagnetism due to the introduction of holes into paramagnetic (Cu0.95, V0.05)AlO2. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)