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First-principles calculations of the electronic structure and pressure-induced magnetic transition in siderite FeCO3
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 78, no 15, 155119- p.Article in journal (Refereed) Published
Abstract [en]

Rhombohedral siderite FeCO3 has been studied by using density-functional theory with the generalized gradient approximation (GGA). In order to take into account the strong on-site Coulomb interaction U present in FeCO3, we also performed the GGA+U calculations. We observe a pressure-induced magnetic transition (high spin -> low spin) at pressures of 15 and 28 GPa, which are underestimated with respect to the experiment, for the GGA and GGA+U calculations, respectively. This phase transition was with a volume collapse of 10% around, also accompanied by increases in bulk modulus, Young's modulus and sound velocity. The electronic density of states and charge-density calculations revealed that the magnetic transition was due to the pressure-induced Fe 3d electron delocalization.

Place, publisher, year, edition, pages
2008. Vol. 78, no 15, 155119- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-107083DOI: 10.1103/PhysRevB.78.155119ISI: 000260574400058OAI: oai:DiVA.org:uu-107083DiVA: diva2:227641
Available from: 2009-07-16 Created: 2009-07-16 Last updated: 2017-12-13Bibliographically approved

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Luo, WeiJohansson, BörjeAhuja, Rajeev

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