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- W2000880799 abstract "We present ab initio investigations of the electronic structure and zone-center phonon modes in bulk BiFeO3 with rhombohedral R3c symmetry. The electronic structure has been studied using the plane wave pseudopotential method, with electron-electron interaction treated within the local spin density approximation (LSDA), a spin-polarized generalized gradient approximation (σGGA), and the LSDA+U and σGGA+U schemes. It is found that with a reasonable choice of a rotationally invariant value of U both the LSDA+U and σGGA+U schemes produce electronic band gaps in the range of values derived from optical spectroscopy. The computed electronic structure results are utilized to determine the zone-center phonon modes by applying a linear response technique. We provide a clearer analysis of the energy values and polarization characteristics of the Raman active modes than is presently available from theoretical and experimental studies." @default.
- W2000880799 created "2016-06-24" @default.
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- W2000880799 date "2008-04-15" @default.
- W2000880799 modified "2023-09-30" @default.
- W2000880799 title "Electronic structure and zone-center phonon modes in multiferroic bulk BiFeO3" @default.
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- W2000880799 doi "https://doi.org/10.1063/1.2908865" @default.
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