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    Université de Fribourg

    First principles study of the multiferroics BiFeO₃, Bi₂FeCrO₆, and BiCrO₃: Structure, polarization, and magnetic ordering temperature

    Baettig, Pio ; Ederer, Claude ; Spaldin, Nicola A.

    In: Physical Review B, 2005, vol. 72(21), p. 214105

    We present results of an ab initio density-functional theory study of three bismuth-based multiferroics, BiFeO₃, Bi₂FeCrO₆, and BiCrO₃. We disuss differences in the crystal and electronic structure of the three systems and show that the application of the LDA+U method is essential to obtain realistic structural parameters for Bi₂FeCrO₆. We calculate the magnetic...

    Université de Fribourg

    Rubidium superoxide: A p-electron Mott insulator

    Kováčik, Roman ; Werner, Philipp ; Dymkowski, Krzysztof ; Ederer, Claude

    In: Physical Review B - Condensed Matter and Materials Physics, 2012, vol. 86, no. 7, p. 075130

    Rubidium superoxide, RbO₂, is a rare example of a solid with partially filled electronic p states, which allows us to study the interplay of spin and orbital order and other effects of strong electronic correlations in a material that is quite different from the conventional d or f electron systems. Here we show, using a combination of density functional theory (DFT) and dynamical mean-field...

    Université de Fribourg

    Hund excitations and the efficiency of Mott solar cells

    Petocchi, Francesco ; Beck, Sophie ; Ederer, Claude ; Werner, Philipp

    In: Physical Review B, 2019, vol. 100, no. 7, p. 075147

    We study the dynamics of photoinduced charge carriers in semirealistic models of LaVO3 and YTiO3 polar heterostructures. It is shown that two types of impact ionization processes contribute to the carrier multiplication in these strongly correlated multiorbital systems: The first mechanism involves local spin state transitions, while the second mechanism involves the scattering of...