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Magnetic and structural properties of FeCO3 at high pressures
Joint Institute Nucl Research, Russia.
Joint Institute Nucl Research, Russia.
University of Bayreuth, Germany.
European Synchrotron Radiat Facil, France.
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2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 96, no 13, article id 134405Article in journal (Refereed) Published
Abstract [en]

The structural and magnetic properties of siderite FeCO3 have been studied by means of neutron powder diffraction at pressures up to 7.5 GPa and first-principles theoretical calculations. The lattice compression in the rhombohedral calcite-type structure is dominated by the reduction of the Fe-O bonds, while the changes of the C-O bonds are much less pronounced. The Neel temperature of the antiferromagnetic ( AFM) ground state increases substantially under pressure with a coefficient dT(N)/dP = 1.8K/GPa, which is about 1.5 times larger in comparison with those predicted by the empirical Bloch rule. The ab initio calculations were performed in the framework of the density functional theory including Hubbard-U correction. The calculated structural parameters and Neel temperature as functions of pressure provide a reasonable agreement with the experimental results. The analysis of the density of electronic states points toward increased covalent bonding between the Fe and O atoms upon pressure, giving rise to unexpectedly large pressure coefficient of the Neel temperature and reduced ordered magnetic moments of Fe atoms.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2017. Vol. 96, no 13, article id 134405
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-142153DOI: 10.1103/PhysRevB.96.134405ISI: 000412054400003OAI: oai:DiVA.org:liu-142153DiVA, id: diva2:1151695
Note

Funding Agencies|Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]; Swedish Research Council [2015-04391]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkping University [2009 00971]

Available from: 2017-10-24 Created: 2017-10-24 Last updated: 2017-11-29

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