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The electronic and magnetic structure of Fe-based bulk amorphous metals: An ab-initio approach

Published online by Cambridge University Press:  11 February 2011

Yang Wang
Affiliation:
Pittsburgh Supercomputing Center, Carnegie Mellon University, Pittsburgh, PA 15213
Mike Widom
Affiliation:
Department of Physics, Carnegie Mellon University, Pittsburgh, PA 15213
Don Nicholson
Affiliation:
Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831
Marek Mihalkovic
Affiliation:
Department of Physics, Carnegie Mellon University, Pittsburgh, PA 15213
Siddartha Naidu
Affiliation:
Department of Physics, Carnegie Mellon University, Pittsburgh, PA 15213
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Abstract

We applied the locally self-consistent multiple scattering (LSMS) method to the study Fe-based bulk amorphous metals. The LSMS method is an order-N approach to the electronic structure calculation for solid state materials based on density functional theory and local density approximation. Using LSMS method, we performed electronic structure calculations for the supercell samples generated by ab-initio molecular dynamics simulation. The equilibrium atomic volume and the bulk modulus are calculated based on the energy versus volume curve. The magnetic moment distribution in the samples is determined for both collinear and noncollinear cases. A comparison with the experimental results is also made.

Type
Research Article
Copyright
Copyright © Materials Research Society 2003

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