Dresden 2009 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 13: Poster Ia: Electron Theory (1); Magnetic Imaging (2,3); Thin Films (4-25); MSMA (26-33); Magn. Semiconductors (34-42); Magn. Half Metals and Oxides (43-60)
MA 13.56: Poster
Dienstag, 24. März 2009, 10:15–13:00, P1A
Ab initio studies of structural, electronic and magnetic properties of pure and doped CoO — Dmitry I. Bazhanov1, •Pavel A. Ignatiev2, Nikolay N. Negulyaev3, and Valeri S. Stepanyuk2 — 1Faculty of Physics, Moscow State University, 119899 Moscow, Russia — 2Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany — 3Physics Department, Martin-Luther-University Halle-Wittenberg, 06099 Halle, Germany
Transition metal oxides attract much attention last years due to wide range of possible applications in micro- and magneto-electronics. A particular interest is drawn to the transition-metal oxides doped by another 3d elements. A classical example of such a system is transition-metal doped ZnO, a dilute semiconductor with coexisting magnetic, piezoelectric, optical and semiconducting properties.
We present study of pure and doped CoO with the NaCl crystal structure and type-II-fcc antiferromagnetic order. By means of pseudopotential and full-potential plane wave ab initio codes we calculate the equilibrium crystal structure of CoO, as well as variations of magnetic and electronic properties of CoO introduced by the strain. Dopants are then inserted into the CoO supercell consisting of 108 atoms. Structural relaxations caused by doping of Fe, Ni, Cu and Zn atoms are determined. Fe and Ni are found to align ferromagnetically with Co atoms in the same {111}-sheet. Nonmagnetic Cu inserted into CoO gets significant magnetic moment. Analysis of our results revealed that Ni and Cu dopants most likely do not interact with each other, contrary to the strong magnetic interaction between Fe atoms.