Oxygen Vacancy Induced Ferromagnetism in V$_2$O$_{5-x}$

Details Oxygen Vacancy Induced Ferromagnetism in V$_2$O$_{5-x}$ Oxygen Vacancy Induced Ferromagnetism in V$_2$O$_{5-x}$

2008-02-10

arxiv.org/abs/0802.1313v1

J. Phys. Soc. Japan 77 (2008) 023706

Physics

Condensed Matter

Materials Science

To be published as a Letter in J. Phys. Soc. Japan

Scientific paper

{\it Ab initio} calculations within density functional theory with generalized gradient approximation have been performed to study the effects of oxygen vacancies on the electronic structure and magnetism in undoped V$_2$O$_{5-x}$ ($0 < x < 0.5$). It is found that the introduction of oxygen vacancies would induce ferromagnetism in V$_2$O$_{5-x}$ with the magnetization being proportional to the O vacancy concentration $x$. The calculated electronic structure reveals that the valence electrons released by the introduction of oxygen vacancies would occupy mainly the neighboring V $d_{xy}$-dominant band which then becomes spin-polarized due to intra-atomic exchange interaction, thereby giving rise to the half-metallic ferromagnetism.

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