Epitaxial strain effects on magnetic ordering and spin-phonon couplings in the (SrMnO3)1/(LaMnO3)1superlattice from first principles

We have studied the influence of epitaxial strain on magnetic orderings and the couplings between the spin and polar phonons in the 1:1 SrMnO$_3$/LaMnO$_3$ superlattice from first principles. Magnetic phase transitions of the superlattice induced by epitaxial strain are observed, consistent with previous reports. We find that oxygen octahedral rotations lower the ground state energy but do not destroy the magnetic phase transitions induced by strain. We compute zone center phonon frequencies and eigenvectors as functions of epitaxial strain and magnetic ordering. A substantial increase of the coupling strength between the spin and the lowest-frequency polar mode is observed for tensile strains. This increase can be attributed to a change of character of the lowest mode resulting from different relative couplings of the various polar modes to epitaxial strain. Finally, spin-phonon coupling strengths are computed in a Heisenberg formalism. This analysis directly reveals the changes in exchange couplings due to specific atomic displacements or phonon modes, as well as the nonequivalence of the out-of-plane exchange couplings across LaO layers and across SrO layers, the latter being the result of the artificial structuring in the superlattice.