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• W2019403549 abstract "Results of first-principles simulations on both orthorhombic and monoclinic phases of CaFeO3 crystal are presented. The obtained atomic structures are consistent with x-ray diffraction data. The transition from a metallic orthorhombic to a narrow-gap semiconducting monoclinic phase is ascribed to the larger distortion of the Fe–O–Fe bond angle in the latter case. Calculations of Raman and optic active phonon modes at the Γ point of the Brillouin zone are performed and discussed. The isotopic substitution technique is applied to analyze the vibration modes obtained. The found charge/spin disproportionation is analyzed and compared with available experimental estimates." @default.
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• W2019403549 date "2008-12-03" @default.
• W2019403549 modified "2023-10-17" @default.
• W2019403549 title "Ab initio modeling of spin and charge ordering and lattice dynamics in CaFeO3 crystals" @default.
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• W2019403549 doi "https://doi.org/10.1063/1.3030976" @default.
• W2019403549 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19063572" @default.
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