The active role played by nonmagnetic Sr in magnetostructural coupling in SrTcO3 from first principles

The total energies and structural parameters of SrTcO3 are calculated by means of the generalized gradient approximation (GGA) plus on-site Coulomb interaction corrections (GGA+U) method. G-type antiferromagnetic (G-AFM) is found to be ground state, in consistence with the previous experimental result. The distortions around Sr and Tc upon magnetic transition are compared and the change of distortion for Sr-O bond upon magnetic transition is found to be 25.83 times of the change for Tc-O bond. Our results point to an active role played by Sr in magnetostructural coupling in SrTcO3. -- Highlights: → All magnetic phases solutions of SrTcO3 are obtained for the first time. → Tc is found to keep unmovable in SrTcO3 upon magnetic transition. → The Sr-O change is found to be 25.83 times of Tc-O upon magnetic transition.