The d-band effects on the reconstruction of the (001) surface of Cr, Mo and W were considered using a tight-binding model. Response functions corresponding to some models for the reconstruction and their q-dependence were calculated by using a recursion method. The present calculation showed an energy gain by broadening the surface state peak near to the Fermi energy. The energy gain was attributed to an enhancement in the bonding property by pairing of surface atoms in the Debe-King model. Response functions without an electron-phonon matrix element were also calculated, but indicated only a very weak q-dependence. Detailed consideration was given on the mode dependence. That is, on the effect of the electron-phonon matrix element.

Electronic Origin of the Surface Reconstruction of the (001) Surface of Cr, Mo and W. I.Terakura, K.Terakura, N.Hamada: Surface Science, 1981, 103[1], 103-17