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- W3122368199 abstract "Using first-principles calculations, the electronic and magnetic properties of orthorhombic BaFeO$_{3}$ (BFO) are investigated with local spin density approximation (LSDA). The calculations reveal that at the optimized lattice volume BFO has a lower energy in ferromagnetic state as compared with antiferromagnetic state. At the equilibrium volume, BFO shows metallic behavior, however, under a large tensile strain ($sim25%$), BFO shows half-metallic behavior consistent with the integer magnetic moment of $4.0mu_{rm{B}}$/fu mainly caused by the $t_{2g}$ and $e_{g}$ electrons of Fe. Including a Hubbard-like contribution $U$ (LSDA$+U$) on Fe $d$ states induced half-metallic bahvior without external strain, which indicates that $U$ can be used to tune the electronic structure of BFO. The magnetic moments remained robust against $sim 10%$ compressive and tensile strain. At large compressive (tensile) strain, the half-metallicity of BFO is mainly destroyed by the Fe-$d$ (O-$p$) electrons in agreement with the non-integer value of the magnetic moments of BFO." @default.
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- W3122368199 date "2015-09-28" @default.
- W3122368199 modified "2023-10-05" @default.
- W3122368199 title "Strain- and correlation-induced half-metallic ferromagnetism in orthorhombic BaFeO3" @default.
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- W3122368199 doi "https://doi.org/10.1002/pssb.201552417" @default.
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