Ab-Initio Studies of Properties of 2D Rare-Earth Silicide Surfaces

Rare Earth overlayers on the Si(111) surface have attracted interest due to their novel properties [1,2] and the unusual reconstruction that is formed with a flat rare earth layer buried inside the Silicon [3,4,5,6]. Here we present the results of ab-initio calculations done using the CASTEP [7] code to determine the structural and electronic properties of these reconstructions. We compare these to those derived experimentally. \\ \ \\ {[}1{]} {F. P. Netzer, {\it J. Phys.: Cond. Matt.}, {\bf 7} (1995) 991-1022}\\ {[}2{]} {K. N. Tu {\it et al}, {\it App. Phys. Lett.}, {\bf 38} (1981) 626-628}\\ {[}3{]} {M. Lohmeier {\it et al}, {\it Phys. Rev. B.}, {\bf 54} (1996) 2004-2009}\\ {[}4{]} {D. J. Spence {\it et al}, {\it Phys. Rev. B.}, {\bf 61} (2000) 5707-5713}\\ {[}5{]} {D. J. Spence {\it et al}, {\it Surf. Sci.}, {\bf 512} (2002) 61-66}\\ {[}6{]} {C. Rogero {\it et al}, {\it Phys. Rev. B.}, {\bf 66} (2002) 235421-235427}\\ {[}7{]} {M. D. Segall {\it et al}, {\it J. Phys.: Cond. Matt.}, {\bf 14} (2002) 2717-2743} \\