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- W2080227586 abstract "We present a variational method to solve the Schrodinger equation for a semi-infinite crystal. The complex band structure is generated by the inverse extended linear augmented plane wave $mathbf{k}ensuremath{cdot}mathbf{p}$ method. The trial function is continuous and smooth over the whole space and it satisfies by construction the equation $(ifmmode hat{H}else ^{H}fi{}ensuremath{-}E)ensuremath{Phi}=0$ both in the crystal and in the vacuum half-spaces. In the surface region the equation $ensuremath{delta}ensuremath{Vert}(ifmmode hat{H}else ^{H}fi{}ensuremath{-}E)ensuremath{Phi}ensuremath{Vert}=0$ is solved. The formalism is applicable to potentials of general shape in the surface region. The procedure is applied to calculations of low energy electron diffraction spectra for the (111) surfaces of the fcc metals Cu, Ag, Ni, Pd, and Al." @default.
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- W2080227586 date "1999-06-15" @default.
- W2080227586 modified "2023-10-16" @default.
- W2080227586 title "Calculation of the wave functions for semi-infinite crystals with linear methods of band theory" @default.
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- W2080227586 doi "https://doi.org/10.1103/physrevb.59.r15609" @default.
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