Strain induced magnetic transitions and spin reorientations in quantum paraelectric EuTiO₃ material

Strain induced magnetic transitions and spin reorientations in quantum paraelectric EuTiO₃ material have been investigated using the first-principles calculations based on density functional theory. Four kinds of magnetic configurations and three possible directions of magnetic moments in every configuration are taken into consideration, respectively, in paraelectric and ferroelectric phases induced by the biaxial compressive and tensile strains. The calculated results indicate that the strain, regardless of the compressive or tensile strain, can induce not only the magnetic transitions from G-type antiferromagnetic to ferromagnetic phase, but also the reorientation of spin polarization in EuTiO₃. The compressive strain can induce a ferromagnetic phase with spin polarization along a axis while the tensile one make magnetic moments along c axis. The further analysis for the electronic density of states (DOS) discover that the magnetic moment direction of EuTiO₃ have intrinsic correlation with these orbitals, where the density of states are the most localized. In addition, Anderson super-exchange model is proposed to explain the changes of exchange coupling properties induced by the biaxial strains. - Highlights: • The biaxial strains induced-spin reorientations in EuTiO₃ are revealed. • The changes of exchange coupling induced by the biaxial strains are explained intelligently. • The analysis for the electronic density of states discover that the magnetic moment direction of EuTiO₃ have intrinsic correlation with the most localized orbitals in Eu 4f state. • A process of manipulating the Eu spins through an applied external biaxial strain is suggested