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• W2078447265 endingPage "2254" @default.
• W2078447265 startingPage "2246" @default.
• W2078447265 abstract "Ground-state charge densities, which have been calculated ab initio self-consistently and determined by minimization of the total energy, are used for a self-consistent calculation of the one-particle states of simple-cubic thallous chloride and thallous bromide, taking into account the self-energy corrections computed in the local-density-functional approximation. We depict the resulting wave functions in a Wannier basis; the band structure is analyzed, and direct and indirect gaps are shown to be in good agreement with experiments and allow a quantitative explanation of the unusual pressure coefficients and deformation potentials of the thallous halides. The derived valenceband densities of states are confirmed in all details by various photoemission experiments; the conduction-band density of states of thallous chloride is corroborated by experiments on core-level spectroscopy. The unusual polarization properties of thallous halides are attributed to the existence of the inert $s$-electron pair (of the cation) beyond the closed-shell configuration of the compound. The relevance of self-energy and self-interaction corrections is discussed." @default.
• W2078447265 created "2016-06-24" @default.
• W2078447265 creator A5025867671 @default.
• W2078447265 creator A5086429243 @default.
• W2078447265 date "1984-02-15" @default.
• W2078447265 modified "2023-09-27" @default.
• W2078447265 title "<i>Ab initio</i>calculation of the electronic structure of thallous halides. II. One-particle states: Wannier functions, band structures, and densities of states" @default.
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• W2078447265 doi "https://doi.org/10.1103/physrevb.29.2246" @default.
• W2078447265 hasPublicationYear "1984" @default.
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