Journal Article

FZJ-2024-00260

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR *

Gerhorst, C.-R. (Corresponding author)FZJ* ; Neukirchen, A. (Corresponding author)FZJ* ; Klüppelberg, D. A. ; Bihlmayer, G.FZJ* ; Betzinger, M. ; Michalicek, G.FZJ* ; Wortmann, D.FZJ* ; Blügel, S.FZJ*

2024
IOP Publishing Ltd. Philadelphia, PA

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Please use a persistent id in citations: doi:10.1088/2516-1075/ad1614  doi:10.34734/FZJ-2024-00260

Abstract: Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory provides a state-of-the-art computational approach to lattice vibrations from first-principles. We present a successful software implementation for calculating phonons in the harmonic approximation, employing density-functional perturbation theory within the framework of the full-potential linearized augmented plane-wave method as implemented in the electronic structure package FLEUR. The implementation, which involves the Sternheimer equation for the linear response of the wave function, charge density, and potential with respect to infinitesimal atomic displacements, as well as the setup of the dynamical matrix, is presented and the specifics due to the muffin-tin sphere centered linearized augmented plane-wavebasis-set and the all-electron nature are discussed. As a test, we calculate the phonon dispersion of several solids including an insulator, a semiconductor as well as several metals. The latter arecomprised of magnetic, simple, and transition metals. The results are validated on the basis of phonon dispersions calculated using the finite displacement approach in conjunction with theFLEUR code and the phonopy package, as well as by some experimental results. An excellent agreement is obtained.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 5211 - Topological Matter (POF4-521) (POF4-521)
2. MaX - MAterials design at the eXascale. European Centre of Excellence in materials modelling, simulations, and design (824143) (824143)

Appears in the scientific report 2024

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Emerging Sources Citation Index ; IF < 5 ; JCR ; SCOPUS ; Web of Science Core Collection

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