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The exact diagonalization and the variational cluster approximation (VCA) are used to study the nature of a novel Mott insulator induced by a strong spin-orbit coupling for a two-dimensional three-band Hubbard model consisting of the $t_{2g}$ manifold of $5d$ orbitals. To characterize the ground state, we introduce a local Kramers doublet which can represent a state with effective angular momentum $J_{rm eff}=|{bm S}-{bm L}|=1/2$ as well as spin $S=1/2$. Our systematic study of the pseudo-spin structure factor defined by the Kramers doublet shows that the $J_{rm eff}=1/2$ Mott insulator is smoothly connected to the $S=1/2$ Mott insulator. Using the Kramers doublet as a variational state for the VCA, we examine the one-particle excitations for the Mott insulating phase. These results are compared with recent experiments on Sr$_2$IrO$_4$.
The structural, electronic, and magnetic properties of bulk GdCu (CsCl-type) are investigated using spin density functional theory, where highly localized $4f$ orbitals are treated within LDA+$U$ and GGA+$U$ methods. The calculated magnetic ground st
The structural, elastic, magnetic properties, as well as electronic structure and chemical bonding picture of new oxide 3d1-perovskite BaVO3, recently synthesized, were systematically investigated involving the first-principles FLAPW-GGA calculations
Experimental techniques using Bragg diffraction may elucidate electronic and magnetic properties of ferric ions in multiferroic ScFeO3 that are puzzling. A collinear magnetic motif of dipole moments is not expected for s-state ions with an acentric p
We report an experimental study of co, a Mott insulator containing chains of edge-sharing CuO$_4$ plaquettes, by polarized x-ray absorption spectroscopy (XAS), resonant magnetic x-ray scattering (RMXS), magnetic susceptibility, and pyroelectric curr
Strong interplay of fundamental order parameters in complex oxides are known to give rise to exotic physical phenomena. The 4d transition metal oxide SrRhO3 has generated much interest, but advances have been hindered by difficulties in preparing sin