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Measured and Calculated Electronic Structure of Ni0.40Pd0.400P0.20 and Cu0.400Pd0.400P0.20

Published online by Cambridge University Press:  11 February 2011

D. M. C. Nicholson ,
Faisal M. Alamgir ,
Himanshu Jain ,
David B. Williams  and
Ricardo B. Schwarz
D. M. C. Nicholson
Affiliation:
Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak, Ridge, TN 37831
Faisal M. Alamgir
Affiliation:
Department of Materials Science and Engineering, Lehigh University, Bethlehem, PA, 18015
Himanshu Jain
Affiliation:
Department of Materials Science and Engineering, Lehigh University, Bethlehem, PA, 18015
David B. Williams
Affiliation:
Department of Materials Science and Engineering, Lehigh University, Bethlehem, PA, 18015
Ricardo B. Schwarz
Affiliation:
Center for Materials Science, Los Alamos National Laboratory, Los Alamos, NM 87545
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Abstract

X-ray Photoemission spectra of Ni0.40Pd0.40P0.20 and Cu0.40Pd0.40P0.20 in the amorphous states are compared to each other and to first principles calculations of the electronic density of states. The electronic structure is calculated for a previously validated amorphous model of Ni0.40Pd0.40P0.20 and for the same amorphous structure but with Cu replacing Ni. The measured and calculated electronic structures of Ni0.40Pd0.40P0.20 agree and exhibit very little charge transfer to Pd. However, the measured and calculated electronic structures of Cu0.40Pd0.40P0.20 differ considerably. In Cu0.40Pd0.40P0.20 there is a large electron transfer to Pd. The local densities of states on Pd atoms in different CuPdP local environments that arise in the amorphous model shed light on this dramatic charge redistribution.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 754: Symposium CC – Supercooled Liquids, Glass Transition and Bulk Metallic Glasses , 2002 , CC6.13
Copyright
Copyright © Materials Research Society 2003

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References

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