Ab initio phonon dispersions of Fe and Ni

Andrea Dal Corso and Stefano de Gironcoli
Phys. Rev. B 62, 273 – Published 1 July 2000
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Abstract

We present the ab initio phonon dispersions of magnetic bcc Fe and fcc 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.

  • Received 1 February 2000

DOI:https://doi.org/10.1103/PhysRevB.62.273

©2000 American Physical Society

Authors & Affiliations

Andrea Dal Corso and Stefano de Gironcoli

  • SISSA, Via Beirut 2/4, 34014 Trieste and INFM Trieste, Italy

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Issue

Vol. 62, Iss. 1 — 1 July 2000

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