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Phonons and electron-phonon coupling in DFT+U from linear response

Heid, Rolf 1
1 Institut für QuantenMaterialien und Technologien (IQMT), Karlsruher Institut für Technologie (KIT)

Abstract (englisch):

DFT+U is a viable tool to improve description of materials, where the standard DFT exchange-correlation potentials fail to catch essential properties of electronic correlation. While phe­ nomenological in nature, it is numerically efficient and gives access to total energy derivatives and consequently to lattice dynamics properties. Most current applications of DFT+U to phonons utilize the direct method (supercells and force calculations), while the numerically more efficient linear re­ sponse approach has been rarely used [l]. Here, a linear re­ sponse formalism for DFT+U implemented in the framework of the mixed-basis pseudopotentials method is presented. This implementation employs the fully rotationally invariant form in its relativistic extension. lt can be combined with spin­ polarization or spin-orbit interaction, and provides straightfor­ ward access to electron-phonon coupling matrix elements. Its usefulness is demonstrated for several compounds containing 3d or 4f/5f elements.
[1] A. F1oris et al., Phys. Rev. B 84, 161102(R) (2011)


Zugehörige Institution(en) am KIT Institut für QuantenMaterialien und Technologien (IQMT)
Publikationstyp Vortrag
Publikationsmonat/-jahr 02.2022
Sprache Englisch
Identifikator KITopen-ID: 1000149507
HGF-Programm 47.11.02 (POF IV, LK 01) Emergent Quantum Phenomena
Veranstaltung PSI-K Conference (2022), Lausanne, Schweiz, 22.08.2022 – 25.08.2022
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