Berlin 2018 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 76: Methods in Computational Materials Modelling (methodological aspects, numerics)

MM 76.1: Talk

Friday, March 16, 2018, 11:15–11:30, TC 006

Non-equilibrium dynamics of quantum heat transport in nanoscale devices — •Leonardo Medrano Sandonas^1,2, Alexander Croy¹, Rafael Gutierrez¹, and Gianaurelio Cuniberti^1,3,4 — ¹Institute for Materials Science and Max Bergmann Center of Biomaterials, Dresden, Germany. — ²Max Planck Institute for the Physics of Complex Systems, Dresden, Germany — ³Dresden Center for Computational Materials Science, Dresden, Germany — ⁴Center for Advancing Electronics Dresden, Dresden, Germany

Next to electrons, phonons play a major role for the behavior of nanoscale devices. Additionally, phononics and nano-mechanics offer the possibility to steer and manipulate phonons. Hence, a more detailed understanding of phonon dynamics is required. Using an auxiliary-mode approach, which has successfully been applied for the case of electrons [1], we present a method to describe time-dependent phonon transport based on the time evolution of the phonon density matrix. We compute the phonon density matrix by employing the non-equilibrium Green*s function formalism. This method allows us to gain insight into the behavior of local vibrations which are driven by time-dependent temperature differences between heat reservoirs [2,3]. In the present work, we apply this methodology to study the time dependence of the thermal current in molecular junctions. [1] B. S. Popescu and A. Croy, New J. Phys. 18, 093044, (2016). [2] R. Tuovinen et al., Phys. Rev. B 93, 214301, (2016). [3] Marcone I. Sena-Junior et al., J. Phys. A: Math. Theor. 50, 435202, (2017)