The self-consistent pseudopotential method has been applied to the determination of the electronic structure of the GaAs(110) surface in the framework of the Kohn-Sham density-functional theory, using the nonlocal exchange-correlation energy functional of Gunnarsson and Jones. It is shown that the inclusion of nonlocality in the description of the exchange-correlation energy does not change surface-state energies significantly. The behavior of the charge density and of the potential outside the surface and some measurable properties related to them, such as the corrugation parameters, is calculated and discussed.
Non-local exchange and correlation in surface calculation: an application to GaAs(110) / Manghi, Franca. - In: PHYSICAL REVIEW. B, CONDENSED MATTER. - ISSN 0163-1829. - STAMPA. - 33:(1986), pp. 2544-2548.
Non-local exchange and correlation in surface calculation: an application to GaAs(110)
MANGHI, Franca
1986
Abstract
The self-consistent pseudopotential method has been applied to the determination of the electronic structure of the GaAs(110) surface in the framework of the Kohn-Sham density-functional theory, using the nonlocal exchange-correlation energy functional of Gunnarsson and Jones. It is shown that the inclusion of nonlocality in the description of the exchange-correlation energy does not change surface-state energies significantly. The behavior of the charge density and of the potential outside the surface and some measurable properties related to them, such as the corrugation parameters, is calculated and discussed.
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