We discuss a nonperturbative, technically straightforward, easy-to-use, and computationally affordable method, based on polarization theory, for the calculation of the electronic dielectric constant of insulating solids at the first-principles level. We apply the method to GaAs, AlAs, InN, SiC, ZnO, GaN, AlN, BeO, LiF, PbTiO3, and CaTiO3. The predicted epsilon(infinity)'s agree well with those given by density-functional perturbation theory (the reference theoretical treatment), and they are generally within less than 10% of experiment. [S0163-1829(98)09739-6].
Electronic dielectric constants of insulators calculated by the polarization method
BERNARDINI, FABIO;FIORENTINI, VINCENZO
1998-01-01
Abstract
We discuss a nonperturbative, technically straightforward, easy-to-use, and computationally affordable method, based on polarization theory, for the calculation of the electronic dielectric constant of insulating solids at the first-principles level. We apply the method to GaAs, AlAs, InN, SiC, ZnO, GaN, AlN, BeO, LiF, PbTiO3, and CaTiO3. The predicted epsilon(infinity)'s agree well with those given by density-functional perturbation theory (the reference theoretical treatment), and they are generally within less than 10% of experiment. [S0163-1829(98)09739-6].
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