SURFACE VIBRATIONS AT CLEAN AND HYDROGENATED GAAS(11O) FROM AB-INITIOMOLECULAR-DYNAMICS

Authors
DIFELICE R SHKREBTII AI FINOCCHI F BERTONI CM ONIDA G
Citation
R. Difelice et al., SURFACE VIBRATIONS AT CLEAN AND HYDROGENATED GAAS(11O) FROM AB-INITIOMOLECULAR-DYNAMICS, Journal of electron spectroscopy and related phenomena, 64-5, 1993, pp. 697-706
Citations number
38
Categorie Soggetti
Spectroscopy
Journal title
Journal of electron spectroscopy and related phenomena → ACNP
ISSN journal
03682048
Volume
64-5
Year of publication
1993
Pages
697 - 706
Database
ISI
SICI code
0368-2048(1993)64-5:<697:SVACAH>2.0.ZU;2-Y
Abstract
We present results of finite-temperature Car-Parrinello molecular dyna mics simulations of the atomic geometry and the vibrations at clean an d hydrogenated (1 and 0.25 ML coverages) GaAs(110) surfaces. Through a n accurate analysis of the atomic motion based on signal processing te chniques the phonon modes have been investigated. Some surface vibrati onal modes at high-symmetry k points, with layer-by-layer resolution o f the eigenvectors, have been found. The results are compared with ava ilable experimental data and previous calculations.