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dc.contributor.authorZhang, Zeeng
dc.contributor.authorSatpathy, Sashi Sekhar, 1956-eng
dc.date.issued1991eng
dc.descriptionURL:http://link.aps.org/doi/10.1103/PhysRevB.44.13319 DOI:10.1103/PhysRevB.44.13319eng
dc.description.abstractUsing density-functional calculations, we examine the electronic structure of magnetite in the spinel crystal structure in order to gain insight into the nature of the Verwey transition. The calculated cohesive and magnetic properties are in agreement with experimental results. The magnetic structure is analyzed using a Stoner model as well as from calculations within the framework of the local-spin-density approximation to the density-functional theory. The calculations show a minority-spin band at the Fermi energy consisting of t2g orbitals on the Fe(B) sublattice. These results suggest a three-band spinless model Hamiltonian for the description of the Verwey transition. The hopping integrals and the electron interaction parameters entering the model Hamiltonian are calculated using the ''constrained'' density-functional theory. The calculated parameters are consistent with the electronic origin of the Verwey transition.eng
dc.description.sponsorshipThe present work was supported in part by a Grant from the Weldon Spring Foundation of the University of Missouri. Numerical computations were performed at the Pittsburgh Supercomputing Center at Pittsburgh and at the National Center for Supercomputing Applications at Urbana-Champaign.eng
dc.identifier.citationPhys. Rev. B 44, 13319-13331 (1991)eng
dc.identifier.issn1098-0121eng
dc.identifier.urihttp://hdl.handle.net/10355/9541eng
dc.languageEnglisheng
dc.publisherAmerican Physical Societyeng
dc.relation.ispartofcollectionUniversity of Missouri--Columbia. College of Arts and Sciences. Department of Physics and Astronomy. Physics and Astronomy publicationseng
dc.subjectVerwey transitioneng
dc.subjectlocal spin densityeng
dc.subject.lcshDensity functionalseng
dc.subject.lcshMagnetiteeng
dc.titleElectron states, magnetism, and the Verwey transition in magnetiteeng
dc.typeArticleeng


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