Abstract: We present results of finite-temperature Car-Parrinello molecular dynamics simulations of the atomic geometry and the vibrations at clean and hydrogenated (1 and 0.25 ML coverages) GaAs(110) surfaces. Through an accurate analysis of the atomic motion based on signal processing techniques the phonon modes have been investigated. Some surface vibrational modes at high-symmetry k points, with layer-by-layer resolution of the eigenvectors, have been found. The results are compared with available experimental data and previous calculations.

Surface vibration at clean and hydrogenated GaAs(110) from ab-intio molecular-dynamics / DI FELICE, Rosa; A. I., Shkrebtii; F., Finocchi; Bertoni, Carlo Maria; G., Onida. - In: JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA. - ISSN 0368-2048. - STAMPA. - 64-65:(1993), pp. 697-706. [10.1016/0368-2048(93)80139-D]

Surface vibration at clean and hydrogenated GaAs(110) from ab-intio molecular-dynamics

DI FELICE, ROSA;BERTONI, Carlo Maria;
1993

Abstract

Abstract: We present results of finite-temperature Car-Parrinello molecular dynamics simulations of the atomic geometry and the vibrations at clean and hydrogenated (1 and 0.25 ML coverages) GaAs(110) surfaces. Through an accurate analysis of the atomic motion based on signal processing techniques the phonon modes have been investigated. Some surface vibrational modes at high-symmetry k points, with layer-by-layer resolution of the eigenvectors, have been found. The results are compared with available experimental data and previous calculations.
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706
Surface vibration at clean and hydrogenated GaAs(110) from ab-intio molecular-dynamics / DI FELICE, Rosa; A. I., Shkrebtii; F., Finocchi; Bertoni, Carlo Maria; G., Onida. - In: JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA. - ISSN 0368-2048. - STAMPA. - 64-65:(1993), pp. 697-706. [10.1016/0368-2048(93)80139-D]
DI FELICE, Rosa; A. I., Shkrebtii; F., Finocchi; Bertoni, Carlo Maria; G., Onida
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/583681
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