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Magnetic Tight-Binding Simulations of Defects in Iron

Published online by Cambridge University Press:  01 March 2011

Preetma K. Soin ,
Andrew P. Horsfield  and
Duc Nguyen-Manh
Preetma K. Soin
Affiliation:
Department of Materials, Imperial College London, South Kensington Campus, London SW7 2AZ, UK EURATOM/CCFE Fusion Association, Culham Science Centre, Abingdon, Oxfordshire, OX14 3DB, UK
Andrew P. Horsfield
Affiliation:
Department of Materials, Imperial College London, South Kensington Campus, London SW7 2AZ, UK
Duc Nguyen-Manh
Affiliation:
EURATOM/CCFE Fusion Association, Culham Science Centre, Abingdon, Oxfordshire, OX14 3DB, UK
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Abstract

We consider a tight binding model for magnetic systems, in which we allow atoms to become charged and to interact via the long ranged Coulomb interaction to a published tight binding model; this is then applied to the study defects in ferromagnetic iron. We encounter several problems with achieving self consistency with existing schemes. To address the issue of instability and slow convergency we developed a robust, efficient scheme for charge and spin self consistency. This is based on minimizing an extended form of the Harris-Foulkes functional which includes spin, leading to a Newton-Raphson iterative procedure. We then apply this to both bulk and defect calculations for iron.

Keywords

electronic structureFeferromagnetic
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1298: Symposium Q/R/T – Advanced Materials for Applications in Extreme Environments , 2011 , mrsf10-1298-q06-10
Copyright
Copyright © Materials Research Society 2011

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References

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