Magneto electric and spin-lattice effects in Fe/BaTiO3 heterostructure: non-collinear DFT calculations

This article uses density functional theory calculations to explore the structural, electronic, and magnetic features of a ferromagnet/ferroelectric Fe/BaTiO3 heterostructure, which possesses a complex non-collinear magnetic structure. The presented research focuses on the evolution of spin systems under the influence of external fields, namely the reorientation of magnetic moments driven by electric-field-induced polarization switching and lattice strain. We demonstrated that the electronic and magnetic properties of the thin ferromagnetic Fe film can be effectively tuned by applying an external electric field-simply by altering the polarization direction of the ferro electric BaTiO3. By incorporating spin-orbit coupling into the computation scheme, we evaluated the relative structural distortions, magnetic moments in atomic layers, atom-and orbital-resolved density of states, magnetic anisotropy energies, and easy magnetization directions.