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- W2040385524 abstract "We have computed the Hartree-Fock energy bands for solid krypton. The method used has been the orthogonalized plane wave (OPW) method. Calculations have been performed at the points Γ, X, L of the first Brillouin zone. Among the most interesting results are: 1. the computed energy gap is of ≈ 15 eV, a value larger than the measured optical gap; 2. the p-valence bands are relatively wide (≈ 2.8 eV). All these characteristics are in complete agreement with a previous Hartree-Fock band calculation for argon. We have included many-body effects using Fowler's theory of electronic polarization.Die Hartree-Fock Energiebander von festem Krypton werden nach der Methode der orthogonalisierten ebenen Wellen (OPW) berechnet. Die Berechnung wurde fur die Γ-, X-, und L-Punkte der ersten Brillouin-Zone durchgefuhrt. Die wichtigsten Ergebnisse sind: 1. Die berechnete Breite der verbotenen Zone betragt ≈ 15 eV, ein Wert, der groser ist als der gemessenen optischen Bandabstand; 2. die p-Valenzbander sind ziemlich breit (2,8 eV). Diese Eigenschaften stimmen mit einer fruheren Hartree-Fock Energiebandberechnung an Argon uberein. Die Theorie der elektronischen Polarisation von Fowler wurde benutzt, um Mehrkorpereffekte zu berucksichtigen." @default.
- W2040385524 created "2016-06-24" @default.
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- W2040385524 date "1970-01-01" @default.
- W2040385524 modified "2023-09-24" @default.
- W2040385524 title "Hartree-Fock Energy Bands for Krypton" @default.
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- W2040385524 doi "https://doi.org/10.1002/pssb.19700400229" @default.
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