Distortion induced magnetic phase transition in cubic BaFeO 3

The electronic and magnetic structures of cubic BaFeO3 (BFO) in the ferromagnetic (FM) and antiferromagnetic (AFM) states are studied using density functional theory (DFT) with the local spin density approximation (LSDA) and the generalized gradient approximation (GGA), with and without a Coulomb U term. Our LSDA/GGA and LSDA+U/GGA+U results show that cubic BFO has a FM ground state, in agreement with recent experimental studies. Two types of distortions, denoted as D1 and D2, are considered. The source of the distortion in the D1 (D2) case is the displacement of the oxygen (iron) atoms from their equilibrium positions. FM to ferrimagnetic (FIM) and FM to AFM magnetic phase transitions are found in the D1 and D2 distortions, respectively. Larger strains are required for the FM–AFM transition as compared to the FM–FIM. DFT+U calculations also show that the magnetic moments dramatically decrease at large strains due to strong overlapping between the iron and oxygen atoms. The origin of these transitions is discussed in terms of a competition between double exchange and superexchange interactions. From these results it is possible to conclude that oxygen and iron displacements are responsible for the magnetic phase transitions and the reduction of the magnetic moments in BFO.