Dresden 2003 – wissenschaftliches Programm

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TT: Tiefe Temperaturen

TT 11: Postersitzung II (Metall-Isolator-Überg
änge, Phasenüberg
änge in Quantensystemen, Theorie: Systeme korrelierter Elektronen)

TT 11.3: Poster

Dienstag, 25. März 2003, 14:30–19:00, P2c, P2d

Charge ordering in Fe₃O₄ — •Ivan Leonov^1,2,3, Michael Korotin², Vladimir Anisimov², and Dieter Vollhardt¹ — ¹Institute for Physics, Theoretical Physics III, Center for Electronic Correlations and Magnetism, University of Augsburg, 86135 Augsburg, Germany — ²Institute of Metal Physics, Russian Academy of Science-Ural Division, 620219 Ekaterinburg GSP-170, Russia — ³Department of Theoretical Physics and Applied Mathematics, USTU, 620002 Ekaterinburg Mira 19, Russia

Charge ordered (CO) insulating state of magnetite (Fe₃O₄) was studied by the LSDA+U method using refined crystal structure data below the 122K Verwey transition. The CO is found to be a stable solution with an energy gap 0.22 eV, which is in a good agreement with the experimental value 0.14 eV. The self-consistent solution corresponding to CO does not satisfy the widely-accepted Anderson condition of minimum electrostatic repulsion, but agrees with the experimental data.