Anomalous phonon lifetime shortening in paramagnetic CrN caused by magneto-lattice coupling: A combined spin and ab initio molecular dynamics study

We study the mutual coupling of spin fluctuations and lattice vibrations in paramagnetic CrN by combining atomistic spin dynamics and ab initio molecular dynamics. The two degrees of freedom are dynamically coupled leading to non-adiabatic effects. Those effects suppress the phonon life times at low...

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Published in:arXiv.org 2018-02
Main Authors: Stockem, Irina, Bergman, Anders, Glensk, Albert, Hickel, Tilmann, Körmann, Fritz, Grabowski, Blazej, Neugebauer, Jörg, Alling, Björn
Format: Article
Language:English
Subjects:
Adiabatic flow
Coupling (molecular)
Lattice vibration
Magnetic semiconductors
Molecular dynamics
Mutual coupling
Phonons
Spin dynamics
Temperature dependence
Thermal conductivity
Variation
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creator Stockem, Irina
Bergman, Anders
Glensk, Albert
Hickel, Tilmann
Körmann, Fritz
Grabowski, Blazej
Neugebauer, Jörg
Alling, Björn
description We study the mutual coupling of spin fluctuations and lattice vibrations in paramagnetic CrN by combining atomistic spin dynamics and ab initio molecular dynamics. The two degrees of freedom are dynamically coupled leading to non-adiabatic effects. Those effects suppress the phonon life times at low temperature compared to an adiabatic approach. The here identified dynamic coupling provides an explanation for the experimentally observed unexpected temperature dependence of the thermal conductivity of magnetic semiconductors above the magnetic ordering temperature.
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subjects Adiabatic flow
Coupling (molecular)
Lattice vibration
Magnetic semiconductors
Molecular dynamics
Mutual coupling
Phonons
Spin dynamics
Temperature dependence
Thermal conductivity
Variation
title Anomalous phonon lifetime shortening in paramagnetic CrN caused by magneto-lattice coupling: A combined spin and ab initio molecular dynamics study
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