Ab initio calculations of the magnetic properties of perovskites under deformation

Materials with perovskite and perovskite-like structures demonstrate a broad spectrum of physical properties. Colossal magnetoresistance, ferroelectricity, multiferroicity, superconductivity, charge ordering, metal-insulator transition, Jahn-Teller and other effects are observed in perovskites. These properties of the mentioned materials with the common formula ABO3 are very sensitive to the type of the cations A and B. La2/3Sr1/3MnO3 (LSMO) is a strongly correlated 3d transition metal oxide with a Curie temperature (TC) above RT (370 K). For other La/Sr ratios different types of antiferromagnetism are observed. Other perovskite, ruthenate SrRuO3 (SRO) is a 4d ferromagnet with TC = 160 K. Here we perform ab initio calculations for LSMO and SRO in ideal cubic, tetragonally distorted, and different orthorhombic structures. We focus on magnetic order and Curie temperature of the above mentioned structures in the different structural phases.