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Tight-binding calculations of electronic structure and resistivity of liquid and amorphous metals

Published online by Cambridge University Press:  10 February 2011

S. K. Bose
S. K. Bose*
Affiliation:
Physics Department, Brock University, St. Catharines, Ontario L2S 3A1, CANADA
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Abstract

We discuss various aspects of calculating the electronic structure of liquid and amorphous metals using the recursion method and the tight-binding linear muffin-tin orbitals (TB-LMTO) basis. Resistivity calculations for such systems based on the Kubo-Greenwood formula and the TB-LMTO-recursion method are presented and compared with similar calculations based on the linear combination of atomic and atomic-like orbitals (LCAO) and the chemical pseudopotential approach. Results for amorphous Fe and Co and liquid Hg, Pd, and some 3d transition metals are presented. Sources of error in the calculation and ways to improve upon the present calculations are discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 105
Copyright
Copyright © Materials Research Society 1998

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