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We theoretically investigate the ground state magnetic properties of thebrownmillerite phase of SrCoO2.5. Strong correlations within Co d electrons aretreated within the local spin density approximations of Density Functionaltheory (DFT) with Hubbard U corrections (LSDAU) and results are compared withthe Heyd Scuzeria Ernzerhof (HSE) functional. The parameters computed with a Uvalue of 7.5 eV are found to match closely to those computed within the HSEfunctional. A G type antiferromagnetic structure is found to be the most stableone, consistent with experimental observation. By mapping the total energies ofdifferent magnetic configurations onto a Heisenberg Hamiltonian we compute themagnetic exchange interaction parameters, J, between the nearest neighbor Coatoms. The J s obtained are then used to compute the spin wave frequencies andinelastic neutron scattering intensities. Among four spin wave branches, thelowest energy mode was found to have the largest scattering intensity at themagnetic zone center, while the other modes becomes dominant at differentmomenta. These predictions can be tested by experimentally.

Ground state and Spin-Wave dynamics in Brownmillerite SrCoO2.5, A combined Hybrid Functional and LSDAU study