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1 PublicationElectrical 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
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Contribution to WWW
arXiv:2210.10132 [cond-mat.mtrl-sci]: https://arxiv.org/abs/2210.10132
DOI: 10.48550/ARXIV.2210.10132
Permalink: https://www.hzdr.de/publications/Publ-35330