Magnetism in C or N-doped MgO and ZnO: density-functional study of impurity pairs

Details Magnetism in C or N-doped MgO and ZnO: density-functional study of impurity pairs Magnetism in C or N-doped MgO and ZnO: density-functional study of impurity pairs

2010-12-11

arxiv.org/abs/1012.2439v1

Phys. Rev. Lett. 105, 267203 (2010)

Physics

Condensed Matter

Materials Science

4 pages, 4 figures, PRL in press

Scientific paper

10.1103/PhysRevLett.105.267203

It is shown that substitution of C or N for O recently proposed as a way to create ferromagnetism in otherwise nonmagnetic oxide insulators is curtailed by formation of impurity pairs, and the resultant C2 spin=1 dimers as well as the isoelectronic N2^{2+} interact antiferromagneticallly in p-type MgO. For C-doped ZnO, however, we demonstrate using the HSE hybrid functional that a resonance of the spin-polarized C2 pp\pi* states with the host conduction band results in a long-range ferromagnetic interaction. Magnetism of open-shell impurity molecules is proposed as a possible route to d0-ferromagnetism in oxide spintronic materials.

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