The atomic geometry and the electronic structure of GaAs(110) and Si(111) 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 / Bertoni, Carlo Maria; F., Finocchi; F., Bernardini; M., BUONGIORNO NARDELLI. - In: PHYSICA. B, CONDENSED MATTER. - ISSN 0921-4526. - STAMPA. - 170:(1991), pp. 429-435. [10.1016/0921-4526(91)90157-A]
HYDROGEN ON SEMICONDUCTOR SURFACES - THEORY OF THE ELECTRONIC-STRUCTURE
BERTONI, Carlo Maria;
1991
Abstract
The atomic geometry and the electronic structure of GaAs(110) and Si(111) 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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