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• W2019958399 abstract "A method is described for the calculation of generalized symmetry-adapted Wannier functions by Fourier transformation of Bloch functions obtained by standard first-principles techniques. An additional unitary transformation derived from a Slater-Koster-model Hamiltonian is introduced in order to deal with the nonanalytical behavior of the Bloch functions. The parameters of the Hamiltonian, which are the energy matrix elements of the Wannier functions, reproduce the first-principles band structure with high accuracy. It is considered in detail how problems caused by degeneracies have to be treated by an analysis of transformation properties at symmetry points. An application to fcc transition metals yields highly localized functions of d symmetry, an s function whose localization depends on the strength of relativistic effects, and less localized p functions." @default.
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• W2019958399 date "1994-04-15" @default.
• W2019958399 modified "2023-09-26" @default.
• W2019958399 title "Calculation of Wannier functions for fcc transition metals by Fourier transformation of Bloch functions" @default.
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• W2019958399 doi "https://doi.org/10.1103/physrevb.49.10869" @default.
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