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Using density-functional theory calculations, we investigated the electronic structure and magnetic exchange interactions of the ordered 3d-5d double perovskite Sr2FeOsO6, which has recently drawn attention for interesting antiferromagnetic transitions. Our study reveals the vital role played by long-range magnetic exchange interactions in this compound. The competition between the ferromagnetic nearest neighbor Os-O-Fe interaction and antiferromagnetic next nearest neighbor Os-O-Fe-O-Os interaction induces strong frustration in this system, which explains the lattice distortion and magnetic phase transitions observed in experiments.
Using first-principles density functional calculations, we study the possible phases of CeMnNi$_{4}$ and show that the ground state is ferromagnetic. We observed the hexagonal phase to be lowest in energy whereas experimentally observed cubic phase l
We performed a first-principles study of the structural, vibrational, electronic and magnetic properties of NaMnF3 under applied isotropic pressure. We found that NaMnF3 undergoes a reconstructive phase transition at 8 GPa from the Pnma distorted per
Recent experiments reported giant magnetoresistance at room temperature in LaOMnAs. Here a density functional theory calculation is performed to investigate magnetic properties of LaOMnAs. The ground state is found to be the G-type antiferromagnetic
The electronic and magnetic structures of $ {rm ScFe_2} $ and of its dihydride $ {rm ScFe_2H_2} $ are self-consistently calculated within the density functional theory (DFT) using the all electron augmented spherical wave (ASW) method with the local
The temperature dependence of the optical and magnetic properties of CuO were examined by means of hybrid density functional theory calculations. Our work shows that the spin exchange interactions in CuO are neither fully one-dimensional nor fully th