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• W2056545757 abstract "We have performed spin-polarized calculations of the unexpected ferromagnetism in ultrathin films of molybdenum dioxide $({text{MoO}}_{2})$ within the framework of density-functional theory. It is found that the ideal bulk ${text{MoO}}_{2}$ is metallic and nonmagnetic. Bulk ${text{MoO}}_{2}$ with Mo vacancy, O vacancy, Mo interstitial, or O interstitial remains to be nonmagnetic. Using slab calculation, we observed ferromagnetism in both oxygen-rich and -poor ${text{MoO}}_{2}$ (100) surfaces with average surface magnetic moment 1.53 and $0.69{ensuremath{mu}}_{text{B}}$ per surface Mo atom, respectively. The partial density of states of surface Mo atom at the Fermi level $({E}_{text{F}})$ is much larger than that of the Mo atom in the center of the slab and in bulk ${text{MoO}}_{2}$, which indicates that ferromagnetism in surface (100) is due to Stoner instability. Enrichment of oxygen at the surface is found to be more favorable for ferromagnetism in ${text{MoO}}_{2}$ (100). The $2p$ states of surface oxygen atoms are significantly hybridized with the $4d$ states of Mo atoms and are appreciably spin polarized." @default.
• W2056545757 created "2016-06-24" @default.
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• W2056545757 date "2010-01-13" @default.
• W2056545757 modified "2023-10-14" @default.
• W2056545757 title "Origin of ferromagnetism in molybdenum dioxide from<i>ab initio</i>calculations" @default.
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• W2056545757 doi "https://doi.org/10.1103/physrevb.81.012402" @default.
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