A Density Functional Theory calculation of the geometrical and electronic structure of the alpha-phase of Sn/Ge(111) surface is presented. The 3 x 3 and root 3 x root 3 reconstructions are studied in details, performing also band structure calculations and simulating STM images. Our results confirm that the IU-2D 3 x 3 structure is the more favorable one, from an energetic point of view but also from a comparison with the available photoemission and STM experiments. The electronic band structure of the flat root 3 x root 3 Surface, instead, hardly compares with the available photoemission data, thus supporting the idea of a dynamical flipping at room temperature of the Sit adatoms.

Surface structure and energy bands of 1/3ML Sn/Ge(111)

Gori P;Pulci O;Cricenti A
2006

Abstract

A Density Functional Theory calculation of the geometrical and electronic structure of the alpha-phase of Sn/Ge(111) surface is presented. The 3 x 3 and root 3 x root 3 reconstructions are studied in details, performing also band structure calculations and simulating STM images. Our results confirm that the IU-2D 3 x 3 structure is the more favorable one, from an energetic point of view but also from a comparison with the available photoemission and STM experiments. The electronic band structure of the flat root 3 x root 3 Surface, instead, hardly compares with the available photoemission data, thus supporting the idea of a dynamical flipping at room temperature of the Sit adatoms.
2006
Istituto di Struttura della Materia - ISM - Sede Roma Tor Vergata
INFM
PHASE-TRANSITIONS
WAVE
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/156515
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