Computer simulation of electronic and magnetic properties of ternary chalcopyrites doped with transition metals

Anna V. Krivosheeva; Victor L. Shaposhnikov; Victor E. Borisenko; François Arnaud d'Avitaya; J.-L. Lazzari

doi:10.1117/12.836166

17 June 2009 Computer simulation of electronic and magnetic properties of ternary chalcopyrites doped with transition metals

Anna V. Krivosheeva, Victor L. Shaposhnikov, Victor E. Borisenko, François Arnaud d'Avitaya, J.-L. Lazzari

Author Affiliations +

Proceedings Volume 7377, Twelfth International Workshop on Nanodesign Technology and Computer Simulations; 737705 (2009) https://doi.org/10.1117/12.836166
Event: Nano-Design, Technology, Computer Simulations, 2008, Minsk, Belarus

Abstract

Electronic and magnetic properties of BeSiAs₂ and BeGeAs₂ ternary compounds with chalcopyrite structure doped with transition metals (Mn, Cr) have been theoretically studied from the first principles. The influence of the substitutional positions of impurity atoms and their type on the appearance of a ferromagnetic (FM) or antiferromagnetic (AFM) state has been analyzed. It was found that magnetic moment of the systems does not depend strongly on the concentration and distance between impurity atoms, while the most important factors observed are the impurity type and substitution sites. Configurations with Mn atoms in the II-group sites are energetically stable in the AFM state, whereas Cr-doped ones seem to be in the FM state. Substitution of IV-group positions by both metals results preferably in the FM state, however these positions are not energetically favorable in comparison with II-group ones. The spin polarization of doped materials is evaluated and their possible application in spintronics is analyzed.

Citation Download Citation

Anna V. Krivosheeva, Victor L. Shaposhnikov, Victor E. Borisenko, François Arnaud d'Avitaya, and J.-L. Lazzari "Computer simulation of electronic and magnetic properties of ternary chalcopyrites doped with transition metals", Proc. SPIE 7377, Twelfth International Workshop on Nanodesign Technology and Computer Simulations, 737705 (17 June 2009); https://doi.org/10.1117/12.836166

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