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.
Pubblicazioni consigliate
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris
