STRUCTURAL AND DYNAMIC PROPERTIES OF SURFACES FROM ABINITIO 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.