Metal-insulator and magnetic collapse transitions in FeO at high pressure: predictions of the LDA+U method

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dc.creatorGramsch, S. A.
dc.creatorCohen, R. E.
dc.creatorSavrasov, S. Y.
dc.date2000-09-26
dc.date2002-02-13
dc.date.accessioned2026-07-07T02:38:50Z
dc.date.available2026-07-07T02:38:50Z
dc.descriptionThe accuracy of LDA + U total energies is tested by predicting the high pressure behavior of rocksalt-structured FeO, including metal-insulator and magnetic transitions, equation of state, and lattice strain, as functions of the Coulomb repulsion U. For U = 4.6 eV, 6.0 eV and 8.0 eV, two self-consistent solutions, one with rhombohedral and one with monoclinic electronic symmetry, are found, and for U = 4.6 eV the monoclinic solution becomes more stable than the rhombohedral solution at 100 GPa, leading to an insulator-metal transition. With increasing U, metallization occurs at higher pressures. Despite the insulator-metal transition, the high-spin magnetic state persists to pressures greater than 300 GPa for U > 0. The LDA + U method also gives improved agreement with experiments for ground state properties as compared to LDA and GGA methods.
dc.description4 pages with 3 figures Content of paper expanded to include results for three values of U rather than a single value of U
dc.identifierhttps://arxiv.org/abs/cond-mat/0009411
dc.identifierhttp://arxiv.org/abs/cond-mat/0009411
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/16830
dc.subjectStrongly Correlated Electrons
dc.titleMetal-insulator and magnetic collapse transitions in FeO at high pressure: predictions of the LDA+U method
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