MRSEC

Monica Olvera, Northwestern University, DMR 0520513

Design of Bifunctional Oxide Multilayers

Bifunctional materials, capable of serving as ferroelectric/ferromagnetic actuators, sensors, and memory devices can be designed from first principles, using a combination of Density Functional theory, atomistic simulations, and thermodynamic modeling. A relaxed multilayer structure, consisting of magnetite Fe3O4 upon the doped perovskite Pb(Zr0.5Pd0,5)O3 is shown in the Figure. Here, a chemically and structurally optimized material will be able to couple electric-field response of the perovskite slabs to the magnetic-field response of the magnetite slabs. The multidimensional space of chemical composition, slab thickness, and interface geometry can be explored through computer simulation more completely and more rapidly than through experiment. Collaboration with experimentalists is essential to choose models that can potentially be realized in the laboratory and finally commericialized.

International collaborators: Eugene Kotomin, Yuri Zhukovskii, Institute of Solid State Physics, Univ.of Latvia; Sergej Piskunov, Univ. of Duisberg-Essen.

Hyper. Int. (2008), DOI 10.1007/s10751-008-9608-x.