STRUCTURAL AND DYNAMIC PROPERTIES OF SURFACES FROM AB-INITIO MOLECULAR-DYNAMICS

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