The atomic geometry and the electronic structure of GaAs(1 1 0) and Si(1 1 1) with full coverage of chemisorbed hydrogen is described in the scheme of the density functional theory and using norm-conserving pseudopotentials, as ideal prototypes of semiconductor surfaces interacting with hydrogen. The removal of relaxation or reconstruction, the bond geometry and the stretching frequencies can be described in a full ab initio approach.
HYDROGEN ON SEMICONDUCTOR SURFACES - THEORY OF THE ELECTRONIC-STRUCTURE
BERNARDINI, FABIO;
1991-01-01
Abstract
The atomic geometry and the electronic structure of GaAs(1 1 0) and Si(1 1 1) with full coverage of chemisorbed hydrogen is described in the scheme of the density functional theory and using norm-conserving pseudopotentials, as ideal prototypes of semiconductor surfaces interacting with hydrogen. The removal of relaxation or reconstruction, the bond geometry and the stretching frequencies can be described in a full ab initio approach.
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