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Ab initio phonon dispersions of Fe and Ni

Dal Corso, Andrea
•
de Gironcoli, Stefano Maria
2000
  • journal article

Periodico
PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS
Abstract
We present the ab initio phonon dispersions of magnetic bcc Fe and fee Ni. Our calculations are carried out in the framework of density functional perturbation theory (DFPT), using ultrasoft pseudopotentials, spin-polarized generalized gradient approximations, and nonlinear core; corrections. The implementation of the above techniques within DFPT is discussed. We find that these approximations, together, provide phonon dispersions which are in good agreement with experiment, while the local spin density approximation systematically overestimates the experimental frequencies.
DOI
10.1103/PhysRevB.62.273
WOS
WOS:000088037000054
Archivio
http://hdl.handle.net/20.500.11767/13271
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-0000261099
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.62.273
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closed access
Soggetti
  • Settore FIS/03 - Fisi...

Web of Science© citazioni
85
Data di acquisizione
Mar 24, 2024
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Data di acquisizione
Apr 19, 2024
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