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- W2087721950 abstract "We discuss first-principles computation of angle-resolved photoemission intensities (ARPES) in the high-Tc superconductors within the band theory framework. Definitive LDA-band-theory-based predictions would help interpret ARPES spectra in the high-Tc's, and also help isolate spectral features where such a description is not adequate. With this motivation, we have generalized and implemented the ‘one-step’ photoemission approach to treat systems with many atoms per unit cell; our codes can handle an arbitrary number of atoms in the layer unit cell, including effects of ‘buckling’ of the layers. We illustrate the methodology with results for the Γ-S symmetry direction for the (001)-surface of orthorhombic YB2Cu3O7. A reasonable overall accord with the corresponding ARPES measurements is found, although the comparisons presented here are of a limited scope. Our computations also give insight into the effects of surface termination, and of polarization of incident light on photoemission intensities." @default.
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- W2087721950 date "1991-01-01" @default.
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- W2087721950 title "Angle-resolved photoemission spectra in YBa2Cu3O7: LDA predictions" @default.
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- W2087721950 doi "https://doi.org/10.1016/0022-3697(91)90124-i" @default.
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