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Article Dans Une Revue Journal of Physics: Condensed Matter Année : 2019

Electronic correlations in dense iron: from moderate pressure to Earth’s core conditions

Résumé

We discuss the role of dynamical many-electron effects in the physics of iron and ironrich solid alloys under applied pressure on the basis of recent ab initio studies employing the dynamical mean-field theory (DMFT). We review in details two particularly interesting regimes: first, a moderate pressure range up to 60 GPa and, second, the ultra-high pressure of about 360 GPa expected inside the solid inner core of Earth. Electronic correlations in iron under the moderate pressure of several tens GPa are discussed in the first section. DMFT-based methods predict an enhancement of electronic correlations at the pressure-induced body-centered cubic α → hexagonal close-packed phase transition. In particular, the electronic effective mass, scattering rate and electron-electron contribution to the electrical resistivity undergo a step-wise increase at the transition point. One also finds a significant many-body correction to the-Fe equation of state, thus clarifying the origin of discrepancies between previous DFT studies and experiment. An electronic topological transition is predicted to be induced in-Fe by many-electron effects; its experimental signatures are analyzed. Next section focuses on the geophysically relevant pressure-temperature regime of the Earth's inner core (EIC) corresponding to the extreme pressure of 360 GPa combined with temperatures up to 6000 K. The three iron allotropes (α, and face-centered-cubic γ) previously proposed as possible stable phases at such conditions are found to exhibit qualitatively different many-electron effects as evidenced by a strongly non-Fermi-liquid metallic state of α-Fe and an almost perfect Fermi liquid in the case of-Fe. A recent active discussion on the electronic state and transport properties of-Fe at the EIC conditions is reviewed in details. Estimations for the dynamical many-electron contribution to the relative phase stability are presented. We also discuss the impact of a Ni admixture, which is expected to be present in the core matter. We conclude by outlining some limitation of the present DMFTbased framework relevant for studies of iron-base systems as well as perspective directions for further development.
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hal-04460395 , version 1 (15-02-2024)

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Paternité - Pas d'utilisation commerciale - Pas de modification

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Leonid V Pourovskii. Electronic correlations in dense iron: from moderate pressure to Earth’s core conditions. Journal of Physics: Condensed Matter, 2019, 31 (37), pp.373001. ⟨10.1088/1361-648X/ab274f⟩. ⟨hal-04460395⟩
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