The recent application to the semiconductor surfaces of the powerful ab-initio molecular dynamics (Car-Parrinello) method [R. Car,M. Parrinello,Phys. Rev. Lett. 55,2471 (1985)] will be reviewed. The essential features of the method will be addressed first,then we will review a number of recent sudies on the properties of the clean and adsorbate covered surfaces of Si,Ge and GaAs,obtained through Car-Parrinello simulations. Finally an original application of the ab-initio molecular dynamics for the clean and hydrogenated GaAs(110) surfaces is presented.
STRUCTURAL AND DYNAMIC PROPERTIES OF SURFACES FROM AB-INITIO MOLECULAR-DYNAMICS / Bertoni, Carlo Maria; A. I., Shkrebtii; R., Difelice; F., Finocchi. - In: PROGRESS IN SURFACE SCIENCE. - ISSN 0079-6816. - STAMPA. - 42:(1993), pp. 319-330. [10.1016/0079-6816(93)90078-A]
STRUCTURAL AND DYNAMIC PROPERTIES OF SURFACES FROM AB-INITIO MOLECULAR-DYNAMICS
BERTONI, Carlo Maria;
1993
Abstract
The recent application to the semiconductor surfaces of the powerful ab-initio molecular dynamics (Car-Parrinello) method [R. Car,M. Parrinello,Phys. Rev. Lett. 55,2471 (1985)] will be reviewed. The essential features of the method will be addressed first,then we will review a number of recent sudies on the properties of the clean and adsorbate covered surfaces of Si,Ge and GaAs,obtained through Car-Parrinello simulations. Finally an original application of the ab-initio molecular dynamics for the clean and hydrogenated GaAs(110) surfaces is presented.
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