Electrical and Thermal Conductivity of High-Pressure Solid Iron


Electrical and Thermal Conductivity of High-Pressure Solid Iron

Ramakrishna, K.; Lokamani, M.; Baczewski, A.; Vorberger, J.; Cangi, A.

Abstract

We study the electrical and thermal conductivity of iron at high pressures using time-dependent density functional theory. In doing so, we particularly consider the impact of a Hubbard correction (+\textit{U}) specifically for regions where strong electron correlations are present. Using the TDDFT+U methodology, we examine the anisotropy in the thermal conductivity of HCP iron, which may provide insights into the transport properties at conditions relevant to the core-mantle boundary and the interior of the Earth.

Keywords: Matter under Extreme Conditions; Time-dependent DFT; Computational Physics

Permalink: https://www.hzdr.de/publications/Publ-35330