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Bekenov, L. V., Antonov, V. N., Ostanin, S. A., Yaresko, A. N., Maznichenko, I. V., Hergert, W., Mertig, I., Ernst, A.
Electronic and magnetic properties of (Zn1−xVx)O diluted magnetic semiconductors elucidated from x-ray magnetic circular dichroism at V L2,3 edges and first-principles calculations
Physical Review B 84, (13),pp 134421/1-8 (2011)
The electronic structure of (Zn,V)O dilute magnetic semiconductors (DMSs) was investigated theoretically from first principles, using the fully relativistic Dirac linear muffin-tin orbital band structure method and the Korringa-Kohn-Rostoker Green\'s function approach within the local spin-density approximation. X-ray magnetic circular dichroism (XMCD) spectra at the V L2,3 edges were calculated. Comparing the experimental results and the theoretical simulations we discuss possible crystal and magnetic structures of (Zn,V)O and reach the best agreement with the experimental XMCD spectra for the antiferromagnetically ordered DMSs in the presence of an oxygen vacancy. The corresponding structure was used to determine the electronic and magnetic properties of (Zn,V)O.
TH-2011-37