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Journal of Computational Electronics

, Volume 16, Issue 4, pp 997–1002 | Cite as

Grüneisen parameters and thermal conductivity in the phase change compound GeTe

  • Emanuele Bosoni
  • Gabriele Cesare Sosso
  • Marco Bernasconi
S.I.: Computational Electronics of Emerging Memory Elements

Abstract

Thermal conductivity is one of the key properties for the application of phase change materials in nonvolatile memories. In this work we compute the mode Grüneisen parameters of the phase change compound GeTe by means of density-functional perturbation theory. The Grüneisen parameters are then used to estimate the bulk thermal conductivity with a phenomenological formula (Slack in Solid State Phys 34:1–71, 1979). This estimate is compared with the full solution of the Boltzmann Transport Equation we obtained in a previous work within the same theoretical framework. This comparison allowed us to validate the phenomenological formula also for the prototypical phase change compound GeTe.

Keywords

Phase change materials Phonons Density-functional theory Thermal conductivity 

Notes

Acknowledgements

MB acknowledges funding from the European Union Seventh Framework Programme FP7/2007-2013 under Grant agreement No. 310339 and computational resources provided by Cineca (Casalecchio di Reno, Italy) through the ISCRA initiative.

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© Springer Science+Business Media, LLC 2017

Authors and Affiliations

  1. 1.Dipartimento di Scienza dei MaterialiUniversità di Milano-BicoccaMilanItaly
  2. 2.School of Physics and CRANNTrinity College DublinDublin 2Ireland
  3. 3.Thomas Young Center and Department of ChemistryUniversity College LondonLondonUK

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