Journal
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
Volume 272, Issue -, Pages E1563-E1564Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jmmm.2003.12.566
Keywords
diluted magnetic semiconductor; ZnO; first principles calculation; magnetic moment
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We calculated the electronic structure and magnetism of 3d or 4d transition metal-doped ZnO (TM0.25Zn0.75O: TM = Ti, Cr, Mn, Fe, Co, Ni, Ru, Pd, and Ag), using the full potential linearized augmented plane method based on general gradient approximation for exchange - correlation potential. The magnetic moments of Ti, Cr, Mn, Fe, Co, Ni, Ru, Pd, and Ag in the systems were calculated to be 1.24, 3.78, 4.93, 4.24, 3.00, 2.00, 0.74, 1.00, and 0.00 mu(B), respectively. The calculated magnetic moment of Ti is not negligible in marked contrast to the previously calculated zero magnetic moment with Korringa - Kohn - Rostoker. The magnetic moment of a type of oxygen is sizable ( up to 0.18 mu(B)). (C) 2003 Elsevier B. V. All rights reserved.
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