density functional theory; electron-phonon coupling; ferromagnets; transport phenomena; Ab initio calculations; Boltzmann; Density-functional-theory; Electron phonon couplings; Ferromagnets; First principles; Thermoelectric properties; Transport phenomenon; Transport theory; Variational approaches; Physics and Astronomy (all); General Physics and Astronomy
Abstract :
[en] Crossed magneto-thermo-electric coefficients are central to novel sensors and spin(calori)tronic devices. Within the framework of Boltzmann’s transport theory, we calculate the resistivity and Seebeck coefficients of the most common 3d ferromagnetic metals: Fe, Co, and Ni. We use a fully first-principles variational approach, explicitly taking electron-phonon scattering into account. The electronic band structures, phonon dispersion curves, phonon linewidths, and transport spectral functions are reported, comparing with experimental data. Successive levels of approximation are discussed: constant relaxation time approximation, scattering for a non-magnetic configuration, then spin polarized calculations with and without spin-orbit coupling (enabling spin-flips). Spin polarization and explicit electron-phonon coupling are found to be necessary to reach a correct qualitative picture: the effect of spin flipping is substantial for resistivity and very delicate for the Seebeck coefficient. The spin-dependent Seebeck effect is also predicted.
Research center :
CESAM - Complex and Entangled Systems from Atoms to Materials - ULiège
Disciplines :
Physics
Author, co-author :
Ma, Xue ; Institute of Theoretical and Applied Physics, Jiangsu Key Laboratory of Thin Films, School of Physical Science and Technology, Soochow University, Suzhou, China
Di Gennaro, Marco ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures
Giantomassi, Matteo ; UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Louvain-la-Neuve, Belgium
Verstraete, Matthieu ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures
Xu, Bin ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures ; Institute of Theoretical and Applied Physics, Jiangsu Key Laboratory of Thin Films, School of Physical Science and Technology, Soochow University, Suzhou, China
Language :
English
Title :
Ab initio calculation of thermoelectric properties in 3d ferromagnets based on spin-dependent electron-phonon coupling
Publication date :
April 2023
Journal title :
New Journal of Physics
ISSN :
1367-2630
Publisher :
Institute of Physics
Volume :
25
Issue :
4
Pages :
043022
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
CÉCI : Consortium des Équipements de Calcul Intensif Tier-1 supercomputer
FWB - Fédération Wallonie-Bruxelles [BE] NSCF - National Natural Science Foundation of China [CN] F.R.S.-FNRS - Fonds de la Recherche Scientifique [BE]
Funding text :
This work is supported by the National Natural Science Foundation of China under Grant No. 12074277, Natural Science Foundation of Jiangsu Province (BK20201404), the startup fund from Soochow University and the support from Priority Academic Program Development (PAPD) of Jiangsu Higher Education Institutions. MJV acknowledges funding by the Belgian FNRS (PdR Grant No. T.0103.19—ALPS), ARC project DREAMS (G.A. 21/25-11) funded by Federation Wallonie Bruxelles and ULiege, and the CONNECT Excellence of Science Project Number 40007563 funded by FWO and FNRS. MDG acknowledges Klanik SA.
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