Nayak, Sanjeev; Ney, Andreas; Gruner, Markus Ernst; Tripathi, Gouri S.; Behera, Surjyo N.; Entel, Peter:

Absence of ferromagnetic interaction in Co-Co nearest neighbor impurity pairs in ZnO: An analysis from GGA+U studies

In: Functional Materials: Proceedings of the International Workshop on Functional Materials (IWFM-2011) / Bose, Shyamalendu M.; Tripathy, S. K. (Hrsg.)
Melville, NY: American Institute of Physics (2012) (AIP Conference Proceedings ; 1461), S. 261-266
ISBN: 978-0-7354-1065-7
Buchaufsatz / Kapitel / Fach: Physik
Fakultät für Physik » Theoretische Physik
We study the magnetic interactions of Co doped in ZnO, with the Co atoms occupying the nearest neighbor cation sites. We perform electronic structure calculations using the local density approximation (LDA), generalized gradient approximation (GGA), and GGA+U. The Hubbard U is treated separately on d-orbitals of Zn and Co, and simultaneously on the d-orbitals of both Zn and Co. Results of GGA+U studies confirm that the nearest neighbor Co-Co pair favor antiferromagnetic interaction, where the Co spins align oppositely. This is different from the LDA and GGA predictions. A general comparison of our results with experiments shows fairly good agreement.