LEED and Ab-Initio Study of the SmSi (111)-3x2 Reconstruction

摘要: The Si (111) 3x2-Sm reconstruction that has been observed by STM produces a 3x1 pattern when viewed using LEED [1]. It has been suggested that similar behaviour for Si (111) 3x2-Ba is due to the interference of the emergent electron amplitudes between adjacent registry shifted unit cells [2]. We have gathered LEED I (V) curves from this surface and here we present a quantitative comparison of these with a structural model that has been suggested in the literature [3] and with the results of our own ab-initio calculations done using the CASTEP [4] code.[1] C. Wigren et al, Phys. Rev. B., 48 (1993) 11014-11021 [2] J. Schafer et al, Phys. Rev. B., 67 (2003) 85411-85415 [3] E. Ehret et al, Surf. Sci., 569 (2004) 23-32 [4] MD Segall et al, J. Phys.: Cond. Matt., 14 (2002) 2717-2743