The reconstruction and the relaxation of the (001) surface of Mo were studied by using the tight-binding d band and the Born-Mayer repulsive potential. The d band parameters were set to reproduce band energies of ab initio band calculations at high symmetry points in the Brillouin zone and the parameters in the Born-Mayer potential were chosen to obtain the correct equilibrium lattice constant and the bulk modulus of the bulk crystal. It was shown that the (001) surface of Mo was unstable to the c(2 x 2) mode but was stable with regard to the (2 x 1) mode. By calculating the energy change up to the fourth order of atomic displacement, it was determined that the stable surface atomic structure was in fair agreement with experiment.

Electronic Origin of the Surface Reconstruction and Relaxation of the (001) Surface of Mo and W. I.Terakura, K.Terakura, N.Hamada: Surface Science, 1981, 111[3], 479-91