First-principles study on the origin of ferromagnetism in n-type Cu-doped ZnO

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• 作者：D.Q. Fang^a ; ^b ; Abir De Sarkar^c ; R.Q. Zhang^c ; ^{aprqz@cityu.edu.hk}
• 关键词：A. Semiconductors ; D. Magnetic property ; E. First-principles
• 刊名：Solid State Communications
• 出版年：2012
• 期刊代码：101_00381098
• 类别：ms
• 出版时间：June, 2012
• 卷：152
• 期：12
• 页码：1057-1060
• 文件大小：418 K

摘要

Based on the density functional calculations with the GGA+U correction, we elucidate the origin of the experimentally reported ferromagnetism in n-type Cu-doped ZnO. Pure Cu-doped ZnO shows the unoccupied 3d states in the gap introduced by Cu, resulting in the insulating ground state and weak magnetic exchange interactions, in contrast to the half-metallic ground state and high ferromagnetic stability predicted by the calculations without U correction. However, the electron traps induced by Cu in n-type Cu-doped ZnO may lead to the partial occupancy of the Cu gap states, which stabilize the ferromagnetic ordering between two Cu atoms.