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

Irina Stockem; Anders Bergman; Albert Glensk; Tilmann Hickel; Fritz Körmann; Blazej Grabowski; Jörg Neugebauer; Björn Alling

doi:10.1103/PhysRevLett.121.125902

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

Materials Science 2018-09-26 v1

Authors: Irina Stockem , Anders Bergman , Albert Glensk , Tilmann Hickel , Fritz Körmann , Blazej Grabowski , Jörg Neugebauer , Björn Alling

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Abstract

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.

Keywords

paramagnetic crn magneto-lattice coupling phonon lifetime spin fluctuations ab initio molecular dynamics thermal conductivity non-adiabatic effects

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@article{arxiv.1802.02934,
  title  = {Anomalous phonon lifetime shortening in paramagnetic CrN caused by magneto-lattice coupling: A combined spin and ab initio molecular dynamics study},
  author = {Irina Stockem and Anders Bergman and Albert Glensk and Tilmann Hickel and Fritz Körmann and Blazej Grabowski and Jörg Neugebauer and Björn Alling},
  journal= {arXiv preprint arXiv:1802.02934},
  year   = {2018}
}

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6 pages, 4 figures

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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