Octahedral Rotations Trigger Electronic And Magnetic Transitions In Strontium Manganate Under Volume Expansion

The perovskite structure of manganate yields a series of intriguing physical properties. Based on the results of first-principles calculations, strontium manganate appears to undergo a magnetic phase transition and a metal-insulator transition-from antiferromagnetic insulator to ferromagnetic metal and then to ferromagnetic insulator-under isotropic volume expansion combined with oxygen octahedral distortions. Interestingly, the results show that increasing the Mn-O bond length and adding rotation of the oxygen octahedra can soften the breathing distortion and account for the insulator phase. We further build a simple model to explain such transitions. Due to electron transfer and the favoring of a hole state of ligand p orbitals, the electron state transfer from 2(t(2g)(3)) to 2(e(g)(1) + t(2g)(2)) and then to t(2g)(3)e(g)(1) + (t(2g)(3)(L) under bar (1)). Such rearrangement of charges is responsible for the transitions of its magnetic order and electronic structure. Furthermore, we calculate spin susceptibility under the bare conditions and random phase approximation. The magnetic order of the intermediate metal state of itinerant electrons behaves as a ferromagnetic.