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Proceedings Paper

Computer simulation of electronic and magnetic properties of ternary chalcopyrites doped with transition metals
Author(s): Anna V. Krivosheeva; Victor L. Shaposhnikov; Victor E. Borisenko; François Arnaud d'Avitaya; J.-L. Lazzari
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Paper 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.

Paper Details

Date Published: 17 June 2009
PDF: 5 pages
Proc. SPIE 7377, Twelfth International Workshop on Nanodesign Technology and Computer Simulations, 737705 (17 June 2009); doi: 10.1117/12.836166
Show Author Affiliations
Anna V. Krivosheeva, Belarusian State Univ. of Informatics and Radioelectronics (Belarus)
Victor L. Shaposhnikov, Belarusian State Univ. of Informatics and Radioelectronics (Belarus)
Victor E. Borisenko, Belarusian State Univ. of Informatics and Radioelectronics (Belarus)
François Arnaud d'Avitaya, Ctr. Interdisciplinaire de Nanoscience de Marseille, CNRS, Aix-Marseille Univ. (France)
J.-L. Lazzari, Ctr. Interdisciplinaire de Nanoscience de Marseille, CNRS, Aix-Marseille Univ. (France)


Published in SPIE Proceedings Vol. 7377:
Twelfth International Workshop on Nanodesign Technology and Computer Simulations
Alexander I. Melker; Vladislav V. Nelayev, Editor(s)

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