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Pressure-induced spin-state transition of iron in magnesiowustite (Fe,Mg)O
University of Augsburg, Germany; National University of Science and Technology MISIS, Russia.
National University of Science and Technology MISIS, Russia.
Lawrence Livermore National Lab, CA 94551 USA.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 96, no 7, article id 075136Article in journal (Refereed) Published
Abstract [en]

We present a detailed theoretical study of the electronic, magnetic, and structural properties of magnesiowustite Fe-1 Mg-x(x) O with x in the range between 0 and 0.875 using a fully charge self-consistent implementation of the density functional theory plus dynamical mean-field theory method. In particular, we compute the electronic structure and phase stability of the rocksalt B1-structured (Fe,Mg) O at high pressures relevant for the Earths lower mantle. We find that upon compression paramagnetic (Fe,Mg) O exhibits a spin-state transition of Fe2+ ions from a high-spin to low-spin (HS-LS) state which is accompanied by a collapse of local magnetic moments. The HS-LS transition results in a substantial drop in the lattice volume by about 4%-8%, implying a complex interplay between electronic and lattice degrees of freedom. Our results reveal a strong sensitivity of the calculated transition pressure P-tr. upon addition of Mg. While, for Fe-rich magnesiowustite with Mg x amp;lt; 0.5, Ptr. is about 80 GPa, for Mg x = 0.75 it drops to 52 GPa, i. e., by 35%. This behavior is accompanied by a substantial change in the spin transition range from 50 to 140 GPa in FeO to 30 to 90 GPa for x = 0.75. In addition, the calculated bulk modulus (in the HS state) is found to increase by similar to 12% from 142 GPa in FeO to 159 GPa in (Fe,Mg) O with Mg x = 0.875. We find that the pressure-induced HS-LS transition has different consequences for the electronic properties of the Fe-rich and -poor (Fe,Mg) O. For the Fe-rich (Fe,Mg) O, the transition is found to be accompanied by a Mott insulator to a (semi) metal phase transition. In contrast to that, for x amp;gt; 0.25, (Fe,Mg) O remains insulating up to the highest studied pressures, implying a Mott-insulator to band-insulator phase transition at the HS-LS transformation.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2017. Vol. 96, no 7, article id 075136
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-140967DOI: 10.1103/PhysRevB.96.075136ISI: 000407778300001OAI: oai:DiVA.org:liu-140967DiVA, id: diva2:1142320
Note

Funding Agencies|Deutsche Forschungsgemeinschaft [Transregio TRR 80]; Ministry of Education and Science of the Russian Federation [K3-2016-027]; Russian Foundation for Basic Researches [16-02-00797]; Swedish Research Council (VR) [2015-04391]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009 00971]

Available from: 2017-09-19 Created: 2017-09-19 Last updated: 2017-11-29

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