The surface relaxation and band structure of Mo(112)

Abstract

The experimental and theoretical surface band structures of Mo(112) are compared. Thissurface band structure mapping is presented with corrections included for the latticerelaxation of the Mo(112) surface. Quantitative low energy electron diffraction (LEED) hasbeen used to determine the details of the Mo(112) surface structure. The firstlayer contraction is 14.9% by LEED intensity versus voltage analysis and is ingeneral agreement with the 17.6% contraction found from total surface energyoptimization. The electronic band structure is mapped out along – and – of the surface Brillouin zone (SBZ). There is strong evidence of electron–phononcoupling particularly in the region of the Fermi level band crossing at0.54 Å−1.