Pressure-Driven Metal-Insulator Transition in Hematite from Dynamical Mean-Field Theory

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dc.creatorKunes, J.
dc.creatorKorotin, Dm. M.
dc.creatorKorotin, M. A.
dc.creatorAnisimov, V. I.
dc.creatorWerner, P.
dc.date2008-10-16
dc.date.accessioned2026-07-07T13:00:32Z
dc.date.available2026-07-07T13:00:32Z
dc.descriptionThe Local Density Approximation combined with Dynamical Mean-Field Theory (LDA+DMFT method) is applied to the study of the paramagnetic and magnetically ordered phases of hematite Fe$_2$O$_3$ as a function of volume. As the volume is decreased, a simultaneous 1st order insulator-metal and high-spin to low-spin transition occurs close to the experimental value of the critical volume. The high-spin insulating phase is destroyed by a progressive reduction of the charge gap with increasing pressure, upon closing of which the high spin phase becomes unstable. We conclude that the transition in Fe$_2$O$_3$ at $\approx$50 GPa can be described as an electronically driven volume collapse.
dc.description5 pages, 4 figures
dc.identifierhttps://arxiv.org/abs/0810.2864
dc.identifierhttp://arxiv.org/abs/0810.2864
dc.identifierPhys. Rev. Lett. 102, 146402 (2009)
dc.identifierdoi:10.1103/PhysRevLett.102.146402
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/225866
dc.subjectStrongly Correlated Electrons
dc.subjectMaterials Science
dc.titlePressure-Driven Metal-Insulator Transition in Hematite from Dynamical Mean-Field Theory
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