1. Key Laboratory of Applied Chemistry, , 066004 Qinhuangdao, P.R. China;2. State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, , Changchun, 130022 P.R. China
Abstract:
Structural, electronic and magnetic properties of Sr2FeOsO6 have been revisited by using the first‐principle calculations. Semiconducting behavior is reproduced. The band gap is 0.09 eV from generalized gradient approximation (GGA) and 0.30 eV by considering both SOC and U, a bit larger than the experimental observed 0.125 eV. In the C‐type antiferromagnetic configuration, spin frustration is found by analysing the magnetic exchange parameters, explaining the experimental observed magnetic complexity.
