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- W2010080470 abstract "The reconstruction and the relaxation of the (001) surface of Mo and W are studied by using the tight-binding d band and the Born-Mayer repulsive potential. The d band parameters are 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 are chosen to obtain the correct equilibrium lattice constant and the bulk modulus of the bulk crystal. First, we give a detailed discussion on the mechanism of the surface relaxation, and then show that the (001) surfaces of Mo and W are unstable to the c(2 × 2) mode but stable with regard to the (2 × 1) mode. By calculating the energy change up to the fourth order of atomic displacement, we determine the stable surface atomic structure which is in fair agreement with experiments." @default.
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- W2010080470 date "1981-11-01" @default.
- W2010080470 modified "2023-10-01" @default.
- W2010080470 title "Electronic origin of the surface reconstruction and relaxation of the (001) surface of Mo and W" @default.
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- W2010080470 doi "https://doi.org/10.1016/0039-6028(81)90403-9" @default.
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