|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization – From Bulk to Materials Interfaces and 2D Materials
||Magnetic-Field Tunability of Thermal Conduction in Non-Magnetic Materials
||Wolfgang Windl, Nikolas Antolin, Oscar D Restrepo, Roberto Myers, Joseph Heremans
|On-Site Speaker (Planned)
One of the grand challenges in the field of computational materials is the prediction of properties from first principles as basis for property-driven materials design. While prediction of “bare” transport properties are already very challenging, this becomes especially difficult for field-tunable property changes. Here, we describe a computational approach to describe from first principles how magnetic fields can change thermal conduction in non-magnetic semiconductors. For the case of InSb, a change of more than 10% was observed in experiments. Thermal conductivity is limited by phonon-phonon scattering due to phonon anharmonicities. Using ab-initio calculations, we find that the observed additional anharmonic interaction from the magnetic field is consistent with a local phonon-induced diamagnetic susceptibility. The theoretical predictions are in excellent quantitative agreement with experiment. This work was funded by the Center for Emergent Materials, an NSF MRSEC at OSU (Grant DMR- 1420451).
||Definite: None Selected