Prediction of the phase transition from ferromagnetic perovskite to non-magnetic post-perovskite in SrRuO 3 : A first-principles study

Abstract

The phase transition in the perovskite (Pv) SrRuO 3 under pressure has been studied by using first-principles calculations based on density functional theory. The post-perovskite (Ppv) phase transition of SrRuO 3 will take place under hydrostatic pressure of about 40 GPa. The stability of Ppv- SrRuO 3 is justified by the enthalpy calculations, and this phase transition accompanies volume disconnection and magnetic moment collapses. The crystallographic data and the electronic structure of Ppv- SrRuO 3 are also predicted. The crystal structure of Ppv- SrRuO 3 is similar to that of Ppv- CaRuO 3. A non-magnetic ground state is found in Ppv- SrRuO 3. The strong hybridization of Ru and O is evident in the electronic structures of both phases. We expect that these results will help further understanding of SrRuO 3 under high pressure.