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• W3113011943 startingPage "077702" @default.
• W3113011943 abstract "The optimized crystal structure, energy band, density of states, and optical properties of 0.5NdAlO3-0.5CaTiO3 are calculated by the plane wave ultrasoft pseudopotential method based on the first-principles density functional theory. The optimized crystal parameters are in good agreement with the experimental ones and the errors are less than 1%. The calculated energy band results indicate that 0.5NdAlO3-0.5CaTiO3 has an indirect band gap of 0.52 eV. The energy band near Fermi level is determined by the density of states of Nd-4f, O-2p, Nd-4p, Al-3p, Ti-4d electrons. Moreover, the dielectric function, reflectivity and refractive index of 0.5NdAlO3-0.5CaTiO3 are also calculated." @default.
• W3113011943 created "2020-12-21" @default.
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• W3113011943 date "2012-01-01" @default.
• W3113011943 modified "2023-09-29" @default.
• W3113011943 title "Electronic structure and optical properties of 0.5NdAlO3-0.5CaTiO3 from first-principles calculation" @default.
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• W3113011943 doi "https://doi.org/10.7498/aps.61.077702" @default.
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