Joint ICTP/SISSA Condensed Matter Seminar
"Spin, orbital and charge ordering from LDA+U calculations"
Starts 15 Sep 2004 17:00
Ends 15 Sep 2004 20:00
Central European Time
ICTP
Main Building Seminar Room
Strada Costiera, 11
I - 34151 Trieste (Italy)
Materials with strong Coulomb correlations between d-electrons show many interesting effects due to the spin, charge and orbital degrees of freedom, for example different kinds of orderings. LDA+U method with its orbital dependent potential can be used for investigation of such effects where standard LSDA based approaches fail to reproduce experimental results. We demonstrate this on the following applications:
Charge order: magnetit Fe3O4.
Spin order: calculation of exchange interaction parameters for vanadates CaV2O5, CaV3O7, CaV4O9.
Orbital order: KCuF3,LaMnO3
Charge and orbital order: Pr0.5Ca0.5MnO3.
Low-spin to high-spin transition: three-valent Co in LaCoO3.