Article contents
Environment-Dependent Tight-Binding Model for Molybdenum
Published online by Cambridge University Press: 10 February 2011
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.
- Type
- Research Article
- Information
- Copyright
- Copyright © Materials Research Society 1998
References
REFERENCES
- 5
- Cited by