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Electronic correlations in Fe at Earth's inner core conditions: Effects of alloying with Ni
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Flerskalig materialmodellering. Linkoping Univ, Sweden.ORCID-id: 0000-0002-3933-9066
2015 (Engelska)Ingår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 91, nr 24, artikel-id 245116Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

We have studied the body-centered cubic (bcc), face-centered cubic (fcc), and hexagonal close-packed (hcp) phases of Fe alloyed with 25 at.% of Ni at Earth's core conditions using an ab initio local density approximation + dynamical mean-field theory approach. The alloys have been modeled by ordered crystal structures based on the bcc, fcc, and hcp unit cells with the minimum possible cell size allowing for the proper composition. Our calculations demonstrate that the strength of electronic correlations on the Fe 3d shell is highly sensitive to the phase and local environment. In the bcc phase, the 3d electrons at the Fe site with Fe only nearest neighbors remain rather strongly correlated, even at extreme pressure-temperature conditions, with the local and uniform magnetic susceptibility exhibiting a Curie-Weiss-like temperature evolution and the quasiparticle lifetime Gamma featuring a non-Fermi-liquid temperature dependence. In contrast, for the corresponding Fe site in the hcp phase, we predict a weakly correlated Fermi-liquid state with a temperature-independent local susceptibility and a quadratic temperature dependence of Gamma. The iron sites with nickel atoms in the local environment exhibit behavior in the range between those two extreme cases, with the strength of correlations gradually increasing along the hcp-fcc-bcc sequence. Further, the intersite magnetic interactions in the bcc and hcp phases are also strongly affected by the presence of Ni nearest neighbors. The sensitivity to the local environment is related to modifications of the Fe partial density of states due to mixing with Ni 3d states.

Ort, förlag, år, upplaga, sidor
2015. Vol. 91, nr 24, artikel-id 245116
Nyckelord [en]
Centered-Cubic Iron, Density, Systems, Model
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Identifikatorer
URN: urn:nbn:se:kth:diva-169955DOI: 10.1103/PhysRevB.91.245116ISI: 000355721300007OAI: oai:DiVA.org:kth-169955DiVA, id: diva2:826881
Forskningsfinansiär
Vetenskapsrådet, 621-2011-4426 2011-42-59 2014-4750Stiftelsen för strategisk forskning (SSF), SRL10-0026Swedish e‐Science Research Center
Anmärkning

QC 20150626

Tillgänglig från: 2015-06-26 Skapad: 2015-06-25 Senast uppdaterad: 2017-12-04Bibliografiskt granskad

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Vekilova, Olga Yu.

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Physical Review B. Condensed Matter and Materials Physics
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