http://arxiv.org/abs/2210.10132
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.
K. Ramakrishna, M. Lokamani, A. Baczewski, et. al.
Thu, 20 Oct 22
41/74
Comments: N/A