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Possible impurity-induced ferromagnetism in -Ge-V2 chalcopyrite semiconductors

赵宇军Yu-Jun Zhao S. Picozzi and A. Continenza W. T. Geng* and A. J. Freeman

PHYSICAL REVIEW B, VOLUME 65 (2002) 094415-1-094415-6,-0001,():

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摘要/描述

Recently reported room-temperature ferromagnetic(FM)semiconductors Cd1-xMnxGeP2 and Zn1-xMnxGeP2 point to a possible important role of Ⅱ-Ⅳ-Ⅴ2 chalcopyrite semiconductors in “spintronic” studies. Here, structural, electronic, and magnetic properties of (i) Mn-doped II-Ge-VI2 (Ⅱ= Zn or Cd and V=P or As)chalcopyrites and(ii)the role of S as impurity in Cd1-xMnxGeP2 are studied by first-principles density functional calculations. We find that the total energy of the antiferromagnetic(AFM)state is lower than the corresponding FM state for all systems with Mn composition x=0.25, 0.50, and 1.0. This prediction is in agreement with a recent experimental finding that Zn1-xMnxGeP2 experiences a FM to AFM transition for T less than 47 K. Furthermore, a possible transition to the half-metallic FM phase is predicted in Cd1-xMnxGeP2 due to the electrons introduced by n-type S doping, which indicates the importance of carriers for FM coupling in magnetic semiconductors. As expected, the total magnetic moment for the FM phase is reduced by one mB with each S substituting P.

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版权说明:以下全部内容由赵宇军上传于   2009年12月03日 20时03分13秒,版权归本人所有。

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