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.
Keywords
PhononPerturbation theory (quantum mechanics)Ab initioPhysicsCondensed matter physicsAb initio quantum chemistry methodsDensity functional theoryQuantum mechanicsMolecule
Affiliated Institutions
Related Publications
From ultrasoft pseudopotentials to the projector augmented-wave method
The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl\"ochl's projector augmented wave (PAW) method is derived. It is shown that the total energ...
Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron
A density-functional theory (DFT) based scheme to calculate effective forces for magnetic materials at finite temperatures is proposed. The approach is based on a coarse grainin...
<i>Ab initio</i>calculation of phonon dispersions in semiconductors
The density-functional linear-response approach to lattice-dynamical calculations in semiconductors is presented in full detail. As an application, we calculate complete phonon ...
Phonon-phonon interactions in transition metals
In this paper the phonon self energy produced by anharmonicity is calculated\nusing second order many body perturbation theory for all bcc, fcc and hcp\ntransition metals. The s...
Phonon softening in paramagnetic bcc Fe and its relationship to the pressure-induced phase transition
Structural stability of paramagnetic (PM) body-centered cubic (bcc) Fe under\npressure is investigated based on first-principles phonon calculations. Spin\nconfigurations of the...
Publication Info
- Year
- 2000
- Type
- article
- Volume
- 62
- Issue
- 1
- Pages
- 273-277
- Citations
- 90
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
90
OpenAlex
Cite This
Andrea Dal Corso,
Stefano de Gironcoli
(2000).
<i>Ab initio</i>phonon dispersions of Fe and Ni.
Physical review. B, Condensed matter
, 62
(1)
, 273-277.
https://doi.org/10.1103/physrevb.62.273
Identifiers
- DOI
- 10.1103/physrevb.62.273