Hoffmann, M., Borisov, V. S., Ostanin, S., Mertig, I., Hergert, W., Ernst, A.
Magnetic properties of defect-free and oxygen-deficient cubic SrCoO3−δ
Physical Review B 92, (9),pp 094427/1-9 (2015)
We investigated theoretically electronic and magnetic properties of the perovskite material SrCoO3−δ with δ ≤ 0.15 using a projector-augmented plane-wave method and a Green's function method. This material is known from various experiments to be ferromagnetic with a Curie temperature of 260 K to 305 K and a magnetic moment of 1.5μB to 3.0μB. Applying the magnetic force theorem as it is formulated within the Green's function method, we calculated for SrCoO3−δ the magnetic exchange interactions and estimated the Curie temperature. Including correlation effects by an effective U parameter within the GGA + U approach and verifying this by hybrid functional calculations, we obtained the Curie temperatures in dependence of the oxygen deficiency close to the experimental values.
TH-2015-35