We theoretically investigate the ground state magnetic properties of the brownmillerite phase of SrCoO2.5. Strong correlations within Co d electrons are treated within the local spin density approximations of Density Functional theory (DFT) with Hubb
ard U corrections (LSDAU) and results are compared with the Heyd Scuzeria Ernzerhof (HSE) functional. The parameters computed with a U value of 7.5 eV are found to match closely to those computed within the HSE functional. A G type antiferromagnetic structure is found to be the most stable one, consistent with experimental observation. By mapping the total energies of different magnetic configurations onto a Heisenberg Hamiltonian we compute the magnetic exchange interaction parameters, J, between the nearest neighbor Co atoms. The J s obtained are then used to compute the spin wave frequencies and inelastic neutron scattering intensities. Among four spin wave branches, the lowest energy mode was found to have the largest scattering intensity at the magnetic zone center, while the other modes becomes dominant at different momenta. These predictions can be tested by experimentally.
Multiferroic BiFeO3 undergoes a transition from a distorted spiral phase to a G-type antiferromagnet above a critical field H_c that depends on the orientation m of the field. We show that H_c(m) has a maximum when oriented along a cubic diagonal par
allel to the electric polarization P and a minimum in the equatorial plane normal to P when two magnetic domains with the highest critical fields are degenerate. The measured critical field along a cubic axis is about 19 T but H_c is predicted to vary by as much as 2.5 T above and below this value. The orientational dependence of H_c(m) is more complex than indicated by earlier work, which did not consider the competition between magnetic domains.
The spectroscopic modes of multiferroic BiFeO$_3$ provide detailed information about the very small anisotropy and Dzyaloshinskii-Moriya (DM) interactions responsible for the long-wavelength, distorted cycloid below $TN = 640$ K. A microscopic model
that includes two DM interactions and easy-axis anisotropy predicts both the zero-field spectroscopic modes as well as their splitting and evolution in a magnetic field applied along a cubic axis. While only six modes are optically active in zero field, all modes at the cycloidal wavevector are activated by a magnetic field. The three magnetic domains of the cycloid are degenerate in zero field but one domain has lower energy than the other two in nonzero field. Measurements imply that the higher-energy domains are depopulated above about 6 T and have a maximum critical field of 16 T, below the critical field of 19 T for the lowest-energy domain. Despite the excellent agreement with the measured spectroscopic frequencies, some discrepancies with the measured spectroscopic intensities suggest that other weak interactions may be missing from the model.
We have studied the magnetic field dependence of far-infrared active magnetic modes in a single ferroelectric domain BFO/ crystal at low temperature. The modes soften close to the critical field of 18.8,T along the [001] (pseudocubic) axis, where the
cycloidal structure changes to the homogeneous canted antiferromagnetic state and a new strong mode with linear field dependence appears that persists at least up to 31,T. A microscopic model that includes two DM/ interactions and easy-axis anisotropy describes closely both the zero-field spectroscopic modes as well as their splitting and evolution in a magnetic field. The good agreement of theory with experiment suggests that the proposed model provides the foundation for future technological applications of this multiferroic material.
The molecule-based magnet [Ru$_2$(O$_2$CMe)$_4$]$_3$[Cr(CN)$_6$] contains two weakly-coupled, interpenetrating sublattices in a body-centered cubic structure. Although the field-dependent magnetization indicates a metamagnetic transition from an anti
ferromagnet to a paramagnet, the hysteresis loop also exhibits a substantial magnetic remanance and coercive field uncharacteristic of a typical metamagnet. We demonstrate that this material behaves like two giant moments with a weak antiferromagnetic coupling and a large energy barrier between the orientations of each moment. Because the sublattice moments only weakly depend on field in the transition region, the magnetic correlation length can be directly estimated from the magnetization.
