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Using an all-electron, self-consistent, full-potential, linear muffin-tin-orbitals method within the local-density approximation of density-functional theory, we have studied the structural properties and the elastic constants of Mo and MoSi 2. The Mo and MoSi 2 ground-state properties, lattice parameters, cohesive energy, and (for Mo) elastic constants are found to be in good agreement with the experimental results. Different structures in the angle-integrated photoemission spectrum of MoSi 2 can be satisfactorily explained in terms of various features present in the calculated total density of states. Since there have been no previous theoretical or experimental determinations, our calculations provide the first available information on the elastic constants of MoSi 2. For both Mo and MoSi 2 we have calculated the stress tensors for the experimental structures and have minimized their elastic energies. We have found that …