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1 PublikationImpact of electronic correlations on high-pressure iron: insights from time-dependent density functional theory
Ramakrishna, K.; Lokamani, M.; Baczewski, A.; Vorberger, J.; Cangi, A.
Abstract
We present a comprehensive investigation of the electrical and thermal conductivity of iron under high pressures at ambient temperature, employing the real-time formulation of time-dependent density functional theory (RT-TDDFT). Specifically, we examine the influence of a Hubbard correction (+U) to account for strong electron correlations. Our calculations based on RT-TDDFT demonstrate that the evaluated electrical conductivity for both high-pressure body-centered cubic (BCC) and hexagonal close-packed (HCP) iron phases agrees well with experimental data. Furthermore, we explore the anisotropy in the thermal conductivity of HCP iron under high pressure, and our findings are consistent with experimental observations. Interestingly, we find that the incorporation of the +U correction significantly impacts the ground state and linear response properties of iron at pressures below 50 GPa, with its influence diminishing as pressure increases. This study offers valuable insights into the influence of electronic correlations on the electronic transport properties of iron under extreme conditions.
Keywords: electrical conductivity; time-dependent density functional theory; transition metals
Verknüpfte Publikationen
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Data publication: Impact of electronic correlations on high-pressure iron …
ROBIS: 37622 HZDR-primary research data are used by this (Id 37621) publication -
Data publication: Impact of electronic correlations on high-pressure iron …
RODARE: 2499 HZDR-primary research data are used by this (Id 37621) publication
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Electronic Structure 5(2023), 045002
DOI: 10.1088/2516-1075/acfd75
Cited 1 times in Scopus
Permalink: https://www.hzdr.de/publications/Publ-37621