Related papers: Magnetic structure and orbital ordering in BaCoO3 …
The properties of newly discovered polar ScFeO3 with magnetic ordering are examined using Ab initio calculations and symmetry mode analysis. The GGA+U calculation confirms the stability of polar R3c Phase in ScFeO3 and the pressure induced…
The multielectron LDA+GTB approach has been developed to calculate electronic structure of strongly correlated cuprates. At low energies the effective Hamiltonian of the $t - t' - t" - {t_ \bot } - {J^ * } - {J_ \bot }$-model has been…
Ba2CoWO6 (BCoW) has been synthesized in polycrystalline form by solid state reaction at 1200C. Structural characterization of the compound was done through X-ray diffraction (XRD) followed by Rietveld analysis of the XRD pattern. The…
Recent years have seen a vast increase in research into van der Waals magnetic materials. In many of these systems, magnetism is introduced via light 3\textit{d}-transition metal elements, combined with chalcogenides or halogens. Despite…
Elastic and inelastic neutron scattering were used to study the ordered phase of the quasi-one-dimensional spin-1/2 antiferromagnet ${\rm BaCu_{2}Si_{2}O_{7}}$. The previously proposed model for the low-temperature magnetic structure was…
We calculate numerically the periodic orbits of pseudointegrable systems of low genus numbers $g$ that arise from rectangular systems with one or two salient corners. From the periodic orbits, we calculate the spectral rigidity…
Based on density functional calculations, we report on the orbital order and microscopic magnetic model of FeNCN, a prototype compound for orbital-only models. Despite having a similar energy scale, the spin and orbital degrees of freedom…
In this study, the magnetism and electronic structure of LaTiO$_3$ bilayers along both the ($001$) and ($111$) orientations are calculated using the density functional theory. The band insulator LaScO$_3$ is chosen as the barrier layer and…
We use the LDA+U approach to search for possible ordered ground states of LaSrCoO$_4$. We find a staggered arrangement of magnetic multipoles to be stable over a broad range of Co $3d$ interaction parameters. This ordered state can be…
Puzzling properties of sodium cobaltates Na${}_x$CoO${}_2$ become an issue of numerous recent theoretical and experimental investigations because of very high thermopower and intricate phase diagram of this material. Experiments indicated…
To explore the formation of noncollinear magnetic configurations in materials with strongly correlated electrons, we derive a noncollinear LSDA+$U$ model involving only one parameter $U$, as opposed to the difference between the Hubbard and…
BaVS3 is a moderately correlated d-electron system with a rich phase diagram. To construct the corresponding minimal electronic model, one has to decide which d-states are occupied, and to which extent. The ARPES experiment presented here…
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
Using the multiband $d-p$ model and unrestricted Hartree-Fock approximation we investigate the electronic structure and spin-orbital order in three-dimensional MnO$_3$ lattice such as realized in LaMnO$_3$. The orbital order is induced and…
Using muffin-tin orbital (MTO) based NMTO-downfolding procedure within the framework of local density approximation, we construct the Wannier orbitals for the $t_{2g}$ manifold of bands in V2O3 in the paramagnetic phase. The real space…
We calculate electronic structures of a high-Tc iron-based superconductor Sr2VFeAsO3 by LDA+U method. We assume a checker-board antiferromagnetic order on blocking layers including vanadium and strong correlation in d-orbits of vanadium…
We have carried out a comparative theoretical study of the electronic structure of the novel one-dimensional Ca$_3$CoRhO$_6$ and Ca$_3$FeRhO$_6$ systems. The insulating antiferromagnetic state for the Ca$_3$FeRhO$_6$ can be well explained…
In the light of recent interesting experimental work on MgV$_2$O$_4$ we employ the density functional theory to investigate the crucial role played by different interaction parameters in deciding its electronic and magnetic properties. The…
Van der Waals monolayers featuring magnetic states provide a fundamental building block for artificial quantum matter. Here, we establish the emergence of a multicomponent ground state featuring magneto-orbital excitations of the…
The electronic structures of the metallic and insulating phases of Ca(2-x)Sr(x)RuO(4) (0<= x <= 2) are calculated using LDA, LDA+U and Dynamical Mean-Field Approximation methods. For x=0 the ground state is an orbitally non-degenerate…