Ab initio phonon dispersions of Fe and Ni

Citation
A. Dal Corso et S. De Gironcoli, Ab initio phonon dispersions of Fe and Ni, PHYS REV B, 62(1), 2000, pp. 273-277
Citations number
32
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
01631829 → ACNP
Volume
62
Issue
1
Year of publication
2000
Pages
273 - 277
Database
ISI
SICI code
0163-1829(20000701)62:1<273:AIPDOF>2.0.ZU;2-A
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 per turbation theory (DFPT), using ultrasoft pseudopotentials, spin-polarized g eneralized gradient approximations, and nonlinear core; corrections. The im plementation of the above techniques within DFPT is discussed. We find that these approximations, together, provide phonon dispersions which are in go od agreement with experiment, while the local spin density approximation sy stematically overestimates the experimental frequencies.