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- W1968956410 abstract "Abstract We present the electronic, magnetic, and structural properties of the cubic perovskite oxide BaMnO 3 in both bulk and surface geometry. BaMnO 3 is reported as keeping the cubic phase even at low temperatures. The calculations are based on the density functional theory (DFT) within plane-wave pseudopotential method and spin-polarized Generalized Gradient Approximation (GGA) of the exchange–correlation functional. The systems studied are treated in ferromagnetic order. The structures of electronic bands and density of states of the systems show half-metallic behavior in both bulk and BaO- and MnO 2 -terminated (0 0 1) surfaces of E 2 1 structure. The calculated magnetic moment of bulk structure is 3.00 μ B , which is largely conserved at surface geometries. Average surface and relaxation energies are also calculated. The rumpling of atoms in relaxed surfaces is determined. It is seen that the relaxation of oxygen relative to metal ion is always in outward direction for both terminations indicating a positive rumpling." @default.
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- W1968956410 date "2011-01-01" @default.
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- W1968956410 title "Electronic structure and surface properties of cubic perovskite oxide BaMnO3" @default.
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- W1968956410 doi "https://doi.org/10.1016/j.commatsci.2010.11.027" @default.
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