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• W2073164490 abstract "Using the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory (DFT), we have studied the structural, electronic, chemical bonding, and optical properties of tetragonal PbMoO 4 . The obtained structural parameters are in good agreement with experiments. Band structure, density of states, and chemical bonding are calculated and shown. It is found that tetragonal PbMoO 4 is an indirect band gap. The dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, loss function, and conductivity function are calculated for radiation up to 20 eV." @default.
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• W2073164490 date "2011-11-03" @default.
• W2073164490 modified "2023-10-15" @default.
• W2073164490 title "First-Principles Study of Electronic Structure and Optical Properties of Tetragonal PbMoO4" @default.
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• W2073164490 doi "https://doi.org/10.5402/2011/290741" @default.
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