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Coupled spin-lattice dynamics from the tight-binding electronic structure

Cardias, Ramon (författare)
Department of Applied Physics, School of Engineering Sciences, KTH Royal Institute of Technology, AlbaNova University Center, Stockholm, Sweden; Instituto de Física, Universidade Federal Fluminense, Niterói RJ, Brazil
Streib, Simon (författare)
Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden
Lu, Zhiwei (författare)
Department of Applied Physics, School of Engineering Sciences, KTH Royal Institute of Technology, AlbaNova University Center, Stockholm, Sweden
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Pereiro, Manuel (författare)
Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden
Bergman, Anders (författare)
Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden
Sjöqvist, Erik (författare)
Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden
Barreteau, Cyrille (författare)
Université Paris-Saclay, CEA, CNRS, SPEC, Gif-sur-Yvette, France
Delin, Anna (författare)
Department of Applied Physics, School of Engineering Sciences, KTH Royal Institute of Technology, AlbaNova University Center, Stockholm, Sweden; Swedish e-Science Research Center (SeRC), KTH Royal Institute of Technology, Stockholm, Sweden; Wallenberg Initiative Materials Science for Sustainability (WISE), KTH Royal Institute of Technology, Stockholm, Sweden
Eriksson, Olle (författare)
Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden; Wallenberg Initiative Materials Science for Sustainability (WISE), Uppsala University, Uppsala, Sweden
Thonig, Danny, 1986- (författare)
Örebro universitet,Institutionen för naturvetenskap och teknik,Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden
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 (creator_code:org_t)
American Physical Society, 2024
2024
Engelska.
Ingår i: Physical Review B. - : American Physical Society. - 2469-9950 .- 2469-9969. ; 109:14
Relaterad länk:
https://doi.org/10.1...
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https://urn.kb.se/re...
https://doi.org/10.1...
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  • Tidskriftsartikel (refereegranskat)
Abstract Ämnesord
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  • We developed a method which performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged self-consistent electronic structure at every time step. By doing so, this method allows us to explore limits where the physics described by a parameterized spin-lattice Hamiltonian is no longer accurate. We demonstrate how the lattice dynamics is strongly influenced by the underlying magnetic configuration, where disorder is able to induce significant lattice distortions. The presented method requires significantly less computational resources than ab initio methods, such as time-dependent density functional theory (TD-DFT). Compared to parameterized Hamiltonian-based methods, it also describes more accurately the dynamics of the coupled spin and lattice degrees of freedom, which becomes important outside of the regime of small lattice and spin fluctuations.

Ämnesord

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

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