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Electronic Structure and Atomic Configuration of Extended Defects in Metals by First-Principles and Semiempirical TB-LMTO Methods

Published online by Cambridge University Press:  10 February 2011

M. Šob ,
I. Turek  and
V. Vitek
M. Šob
Affiliation:
Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Žižkova 22, CZ-61662 Brno, Czech Republic, mojmir@ipm.cz Department of Materials Science and Engineering, University of Pennsylvania, 3231 Walnut St., Philadelphia, PA 19104–6272, U. S. A., vitek@soll.lrsm.upenn.edu
I. Turek
Affiliation:
Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Žižkova 22, CZ-61662 Brno, Czech Republic, mojmir@ipm.cz
V. Vitek
Affiliation:
Department of Materials Science and Engineering, University of Pennsylvania, 3231 Walnut St., Philadelphia, PA 19104–6272, U. S. A., vitek@soll.lrsm.upenn.edu
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Abstract

We present two tight-binding linear muffin-tin orbitals (TB-LMTO) techniques for electronic structure calculations of extended defects (such as grain boundaries, interphase interfaces, surface layers etc.) in metals. The first is based on the first-principles self-consistent surface Green's function approach within the atomic-sphere approximation (ASA) utilizing two-dimensional periodicity in the layers parallel to the interface. In the second approach the Hamiltonian is constructed within the TB-LMTO-ASA as well, but semiempirical terms are employed to characterize the repulsive part of the interaction and the effect of electrons in interstitial space. While the adjustable parameters have only been fitted to the properties of ideal ground state structure, the semiempirical approach describes correctly the structural energy differences, phonon frequencies etc. Two examples are presented: the electronic structure of the Σ = 5(210)/[001] tilt grain boundary in tungsten is determined and the sensitivity of 4d magnetic moments in thin films to local environment is discussed. A comparison of the semiempirical TB-LMTO-ASA with the first-principles full-potential LMTO results is performed along the trigonal deformation path connecting the bcc, simple cubic and fee structures and the applicability of the semiempirical approach for simulating atomic structure of extended defects is assessed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 79
Copyright
Copyright © Materials Research Society 1998

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