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Magnetism in iron as a function of pressure

dc.contributor.authorSteinle-Neumann, Gerden_US
dc.contributor.authorCohen, R. E.en_US
dc.contributor.authorStixrude, Larsen_US
dc.date.accessioned2006-12-19T18:57:24Z
dc.date.available2006-12-19T18:57:24Z
dc.date.issued2004-04-14en_US
dc.identifier.citationSteinle-Neumann, Gerd; Cohen, R E; Stixrude, Lars (2004). "Magnetism in iron as a function of pressure." Journal of Physics: Condensed Matter. 16(14): S1109-S1119. <http://hdl.handle.net/2027.42/48895>en_US
dc.identifier.issn0953-8984en_US
dc.identifier.urihttps://hdl.handle.net/2027.42/48895
dc.description.abstractMagnetism in iron plays a central role in understanding the physical properties of its polymorphs, including the close-packed high pressure phases. We explore the rich and complex magnetic structures of these phases in two ways. We use a first-principles based, magnetic tight-binding total energy model to study non-collinear magnetic structures, and an all-electron method to study the collinear state in hcp iron that we predict in the hcp iron stability range. For the non-collinear study we compute the magnetization energy and moments for various non-collinear ordered spin configurations. For fcc iron we find non-collinear structures with a wavevector (0,0,q) with q close to 0.5 to be energetically stable, in agreement with previous first-principles calculations. In the high pressure stability field of hcp iron we find a stable collinear antiferromagnetic structure (afmII), previously predicted with an all-electron method. We further investigate the afmII structure, computing physical properties from first principles that support the notion of antiferromagnetic correlations in hcp iron. We show that a recently observed anomalous splitting in Raman spectra of hcp iron under compression can be quantitatively explained by spin–phonon interactions. To address the absence of Mössbauer splitting in experiments on hcp iron we have also calculated the hyperfine field of afmII iron and find it to be so small that the predicted splitting would be smaller than the resolution limit of experiments.en_US
dc.format.extent3118 bytes
dc.format.extent146921 bytes
dc.format.mimetypetext/plain
dc.format.mimetypeapplication/pdf
dc.language.isoen_US
dc.publisherIOP Publishing Ltden_US
dc.titleMagnetism in iron as a function of pressureen_US
dc.typeArticleen_US
dc.subject.hlbsecondlevelPhysicsen_US
dc.subject.hlbtoplevelScienceen_US
dc.description.peerreviewedPeer Revieweden_US
dc.contributor.affiliationumGeological Sciences, University of Michigan, Ann Arbor, MI 48104, USAen_US
dc.contributor.affiliationotherBayerisches Geoinstitut, University Bayreuth, 95440 Bayreuth, Germany ;en_US
dc.contributor.affiliationotherGeophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015, USAen_US
dc.contributor.affiliationumcampusAnn Arboren_US
dc.description.bitstreamurlhttp://deepblue.lib.umich.edu/bitstream/2027.42/48895/2/cm4_14_020.pdfen_US
dc.identifier.doihttp://dx.doi.org/10.1088/0953-8984/16/14/020en_US
dc.identifier.sourceJournal of Physics: Condensed Matter.en_US
dc.owningcollnameInterdisciplinary and Peer-Reviewed


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