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Ab Initio Core-Level Shifts in Metallic Alloys

Published online by Cambridge University Press:  10 February 2011

Vincenzo Fiorentini ,
Michael Methfessel  and
Sabrina Oppo
Vincenzo Fiorentini
Affiliation:
INFM - Dipartimento di Scienze Fisiche, Università di Cagliari, Italy
Michael Methfessel
Affiliation:
Instilut für Halbleiterphysik, P.O. Box 409, D-15204 Frankfurt/Oder, Germany
Sabrina Oppo
Affiliation:
INFM - Dipartimento di Scienze Fisiche, Università di Cagliari, Italy
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Abstract

Core-level shifts and core-hole screening effects in alloy formation are studied ab initio by constrainedl-density-functional total-energy calculations. For our case study, the ordered intermetallic alloy MgAu, final-state effects are essential to account for the experimental Mg 1s shift, while they are negligible for Au 4f. We explain the differences in the screening by analyzing the calculated charge density response to the core hole perturbation.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 495
Copyright
Copyright © Materials Research Society 1996

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