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- W2011492036 abstract "An efficient direct method for calculating the diagonal part of the inverse dielectric matrix (IDM) ${ensuremath{epsilon}}_{mathrm{GG}mathcal{'}}^{mathrm{ensuremath{-}}1}$(q) is presented. The method is based on a self-consistent calculation of the response to an external perturbation in the form of a potential step by means of a superlattice band-structure calculation. By restricting the degrees of freedom to the potential shifts per layer, the model is discretized and the diagonal part of the IDM for q in the direction of the superlattice is obtained by a fast Fourier transformation. The method is applied to the semiconductors Si, Ge, GaAs, and ZnSe. The calculated macroscopic dielectric constants, either ${mathrm{lim}}_{mathrm{q}ensuremath{rightarrow}0}$[1/${mathrm{ensuremath{epsilon}}}_{00}^{mathrm{ensuremath{-}}1}$(q)] or the value obtained from a real-space determination, are found to be larger than the measured values by ensuremath{sim}10--30 %. The overestimate is attributed to the local-density approximation (LDA) to the exchange-correlation potential which is also well known to underestimate the energy gaps between valence and conduction bands. Adjusting the potentials so as to fit the band gaps at points ensuremath{Gamma} and X to their experimental values is found to lead to dielectric constants in good agreement with the measured values. This suggests that the band-gap underestimate may be due more to the LDA than to a discontinuity in the exchange-correlation potential." @default.
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- W2011492036 date "1989-10-15" @default.
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- W2011492036 title "Efficient direct calculation method for dielectric response in semiconductors" @default.
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- W2011492036 doi "https://doi.org/10.1103/physrevb.40.7793" @default.
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