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Environment-Dependent Tight-Binding Model for Molybdenum

Published online by Cambridge University Press:  10 February 2011

H. Haas,
C. Z. Wang,
M. Fähnle,
C. Elsässer and
K. M. Ho
H. Haas
Affiliation:
Max-Planck-Institut für Metallforschung, Heisenbergstraβe 1, D-70569 Stuttgart, GermanyArnes Laboratory and Department of Physics, Iowa State University, Ames, IA 50011, USA
C. Z. Wang
Affiliation:
Arnes Laboratory and Department of Physics, Iowa State University, Ames, IA 50011, USA
M. Fähnle
Affiliation:
Max-Planck-Institut für Metallforschung, Heisenbergstraβe 1, D-70569 Stuttgart, Germany
C. Elsässer
Affiliation:
Max-Planck-Institut für Metallforschung, Seestraβe 92, D-70174 Stuttgart, Germany
K. M. Ho
Affiliation:
Arnes Laboratory and Department of Physics, Iowa State University, Ames, IA 50011, USA
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Abstract

A transferable orthogonal tight-binding model for molybdenum is developed which goes beyond the traditional two-center approximation. The elements of the Hamiltonian matrix as well as the repulsive potential are allowed to depend on the environment. Several bulk, atomic defect and surface properties are calculated and compared with ab-initio data and experimental results to check the accuracy of the model.

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References

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