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

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Xiao, Zhi Ren
Guo, Guang Yu
Lee, Po Han
Hsu, Hua Shu
Huang, Jung Chun Andrew
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Abstract
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{\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.
Comment: To be published as a Letter in J. Phys. Soc. Japan
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Condensed Matter - Materials Science
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