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Ab Initio Calculation of Tight-Binding Parameters
Published online by Cambridge University Press: 10 February 2011
Abstract
We calculate ab initio values of tight-binding parameters for the /-electron metal Ce and various phases of Si, from local-density functional one-electron Hamiltonian and overlap matrix elements. Our approach allows us to unambiguously test the validity of the common minimal basis and two-center approximations as well as to determine the degree of transferability of both nonorthogonal and orthogonal hopping parameters in the cases considered.
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- Copyright © Materials Research Society 1998
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