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Phys Chem Chem Phys. 2009 Jun 14;11(22):4674-80. doi: 10.1039/b902589h. Epub 2009 May 5.

A new generalized Kohn-Sham method for fundamental band-gaps in solids.

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Institute of Chemistry and the Fritz Haber Center for Molecular Dynamics, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.


We developed a method for calculating the ground-state properties and fundamental band-gaps of solids, using a generalized Kohn-Sham approach combining a local density approximation (LDA) functional with a long-range explicit exchange orbital functional. We found that when the range parameter is selected according to the formula gamma=A/(epsiloninfinity-epsilon) where epsiloninfinity is the optical dielectric constant of the solid and epsilon=0.84 and A=0.216 a0(-1), predictions of the fundamental band-gap close to the experimental values are obtained for a variety of solids of different types. For most solids the range parameter gamma is small (i.e. explicit exchange is needed only at long distances) so the predicted values for lattice constants and bulk moduli are similar to those based on conventional LDA calculations. Preliminary calculations on silicon give a general band structure in good agreement with experiment.


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