Electronic structure and physical properties of hybrid heterostructures Sr2CrOsO6/BaTiO3

Abstract

We report on the electronic structure and magnetic properties of hybrid heterostructures combined the ferromagnetic double perovskite Sr2CrOsO6 (SCOsO) and ferroelectric BaTiO3 (BTO) calculated in the GGA approach using the fully relativistic spin-polarized Dirac LMTO method. The electronic band structure is studied in the BTO and SCOsO oxides as well as in SCOsO/BTO hetero structures with different supercells: (1\u2009×\u20091\u2009×\u20091) monolayered, (2\u2009×\u20092\u2009×\u20091), and (1\u2009×\u20091\u2009×\u20092) SCOsO/BTO heterostructures. The optical and magneto-optical spectra of pure BTO and SCOsO oxides as well as of the SCOsO/BTO heterostructures are investigated theoretically and compared with avaliable experimental data. The element-specific x-ray absorption spectra as well as the x-ray magnetic circular dichroism at the Ti, Ba, and Os L2,3 edges in SCOsO/BTO heterostructures are investigated theoretically. Good agreement with experimental spectra has been found.