Hauptseite > Publikationsdatenbank > Calculation Of Phonon Spectra With The FLAPW Method Using Density Functional Perturbation Theory > print

001     1014306
005     20231020201855.0
024 7 _ |a 10.34734/FZJ-2023-03228
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037 _ _ |a FZJ-2023-03228
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100 1 _ |a Neukirchen, Alexander
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111 2 _ |a DPG-Frühjahrstagung der Sektion Kondensierte Materie
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|c Dresden
|d 2023-03-27 - 2023-03-31
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245 _ _ |a Calculation Of Phonon Spectra With The FLAPW Method Using Density Functional Perturbation Theory
260 _ _ |c 2023
336 7 _ |a Conference Paper
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520 _ _ |a Computing phonons applying density functional perturbation theory (DFPT) within all-electron DFT methods is a well-known challenge due to the displacement of muffin-tin spheres and sphere-centered basis functions. In this talk, we present our current results of the phonon dispersion based on our implementation of the DFPT approach in the FLEUR code [1] (www.flapw.de), an implementation of the full-potential linearized augmented plane wave (FLAPW) method. We highlight the good agreement of our preliminary results with phonon dispersions obtained with the finite displacement method for which the FLEUR code has been combined with the phonopy tool (www.phonopy.github.io/phonopy/). We discuss the numerical challenges involved in calculating meV quantites on top of large ground state energies typical for all-electron methods and how we addressed them.
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700 1 _ |a Gerhorst, Christian-Roman
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700 1 _ |a Michalicek, Gregor
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700 1 _ |a Wortmann, Daniel
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700 1 _ |a Bihlmayer, Gustav
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700 1 _ |a Blügel, Stefan
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856 4 _ |u https://juser.fz-juelich.de/record/1014306/files/Presentation-1.pdf
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