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- W2029011658 abstract "Abstract Electronic and magnetic calculations were based on density functional theory within the generalized gradient approximation for II–VI compound semiconductor TiO2 doped with single impurity Os and Mo; these compounds are half-metallic ferromagnets in their ground state with a total magnetic moment of 2μB for both systems. Then, doping TiO2 with double impurities (Os, Mo) was performed. As a result, Ti1 − 2xOsxMoxO2 with x = 0.065 is a half-metallic antiferromagnet with 100% spin polarization of the conduction electrons crossing the Fermi level, without showing a net magnetization. Moreover, the Ti14OsMoO32 compound is stable energetically than Ti1 − xMoxO2 and Ti1 − xOsxO2. The antiferromagnetic interaction in the Ti1 − 2xOsxMoxO2 system is attributed to the double exchange mechanism, and the latter could also be the origin of their half-metallic behavior." @default.
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- W2029011658 date "2014-11-01" @default.
- W2029011658 modified "2023-10-16" @default.
- W2029011658 title "Half metallic antiferromagnetic behavior in doped TiO2 rutile with double impurities (Os, Mo) from ab initio calculations" @default.
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- W2029011658 doi "https://doi.org/10.1016/j.tsf.2014.09.005" @default.
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