Computational Chemistry & Theoratical Molecular Physics
External Funding

Computational Chemistry & Theoretical Molecular Physics

Magnetic impurities in ZnO

The construction of magnetic semiconductors open the gate for applications where the electronic spin is also explored in electron transport phenomena (spintronics). ZnO is a wide band gap semiconductor and one of the most popular candidate materials for inducing magnetism through doping with transition metal impurities. Our target is the theoretical prediction of Ferromagnetism in doped ZnO. More specifically, we calculated the magnetic properties of various Co atom geometries in ZnO host at the DFT-GGA and DFT-GGA+U levels of approximations [1,2]. For this system we confirmed, in agreement with experimental and other theoretical calculations that the system does not prefer a Ferromagnetic configuration.

One step further, we co-doped the above system with Cu. In this case, we demonstrated that for specific geometries, which might be suggestive for particular ways of crystal growth, a Ferromagnetic configuration is favored [2].

Fig. 1: Different configurations for the Co and Cu atom impurities in ZnO crystal.

TPCI Staff
Researcher: N.N. Lathiotakis


IESL FORTH, Heraclion, Greece: A.N. Andriotis
University of Kentucky, USA: M. Menon

1. N. N. Lathiotakis, A. N. Andriotis, and M. Menon, Phys. Rev. B 78, 193311 (2008).
2. A. N. Andriotis, R. M. Sheetz, N. N. Lathiotakis, M. Menon, Int. J. Nanotechnol. 6, 164 (2009).







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