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Applying the correlated electronic structure method based on density functional theory plus the Hubbard $U$ interaction, we have investigated the tetragonal scheelite structure Mott insulator KOsO$_4$, whose $e_g^1$ configuration should be affected only slightly by spin-orbit couping (SOC). The method reproduces the observed antiferromagnetic Mott insulating state, populating the Os $d_{z^2}$ majority orbital. The quarter-filled $e_g$ manifold is characterized by a symmetry breaking due to the tetragonal structure, and the Os ion shows a crystal field splitting $Delta_{cf}$ = 1.7 eV from the $t_{2g}$ complex, which is relatively small considering the high formal oxidation state Os$^{7+}$. The small magnetocrystalline anisotropy before including correlation (i.e., in the metallic state) is increased by more than an order of magnitude in the Mott-insulating state, a result of a strong interplay between large SOC and a strong correlation. In contrast to conventional wisdom that the $e_g$ complex will not support orbital magnetism, we find that for the easy axis [100] direction the substantial Os orbital moment $M_Lapprox-0.2 mu_B$ compensates half of the Os spin moment $M_S$ = 0.4$mu_B$. The origin of the orbital moment is analyzed and understood in terms of additional spin-orbital lowering of symmetry, and beyond that due to structural distortion, for magnetization along [100]. Further interpretation is assisted by analysis of the spin density and the Wannier function with SOC included.
We study an effective one-dimensional (1D) orbital t-J model derived for strongly correlated e_g electrons in doped manganites. The ferromagnetic spin order at half filling is supported by orbital superexchange prop. to J which stabilizes orbital ord
We show theoretically the fingerprints of short-range spiral magnetic correlations in the photoemission spectra of the Mott insulating ground states realized in the triangular silicon surfaces K/Si(111)-B and SiC(0001). The calculated spectra present
V2O3 famously features all four combinations of paramagnetic vs antiferromagnetic, and metallic vs insulating states of matter in response to %-level doping, pressure in the GPa range, and temperature below 300 K. Using time-of-flight neutron spectro
We have studied the electronic structure of the two-dimensional Heisenberg antiferromagnet VOCl using photoemission spectroscopy and density functional theory including local Coulomb repulsion. From calculated exchange integrals and the observed ener
Identifying and characterizing the parent phases of iron-based superconductors is an important step towards understanding the mechanism for their high temperature superconductivity. We present an investigation into the magnetic interactions in the Mo