Related papers: Orbital ordering in the layered perovskite materia…
We report on first principles Self-Interaction Corrected LSD (SIC-LSD) calculations of electronic structure of LaMnO$_{3}$ in the cubic phase. We found a strong tendency to localisation of the Mn $e_{g}$ electron and to orbital ordering. We…
Orbital-related physics attracts growing interest in condensed matter research, but direct real-space access of the orbital degree of freedom is challenging. Here we report a first, real-space, imaging of a surface- assisted orbital ordered…
We present the theory of orbital ordering in orbital-degenerate itinerant electron systems. After proposing the criterion of instability for orbital ordering or orbital density wave ordering, we find that the orbital and the spin-orbital…
Magnetic susceptibility in a heavy fermion systemis composed of the Pauli term (\chi_P) and the Van-Vleck term (\chi_V). The latter comes from the interband excitation, where f-orbital degeneracy is essential. In this work, we study \chi_P…
The electronic structures of the cubic and tetragonal $\mathrm{MnV}_2\mathrm{O}_4$ have been studied by using hybrid-exchange density functional theory. The computed electronic structure of the tetragonal phase shows an anti-ferro orbital…
We describe a variational theory of multi-band two-dimensional electron gases that captures the interplay between electrostatic confining potentials, orbital-dependent interlayer electronic hopping and electron-electron interactions, and…
An investigation of the structural, magnetic, thermodynamic, and charge transport properties of non-centrosymmetric hexagonal ScFeGe reveals it to be an anisotropic metal with a transition to a weak itinerant incommensurate helimagnetic…
Density functional theory calculations have been performed for the structural, electronic, magnetic and ferroelectric properties of a mixed-valence Fe(II)-Fe(III) formate framework [NH$_2$(CH$_3$)$_2$][Fe$^{\rm III}$Fe$^{\rm II}$(HCOO)$_6$]…
We analyze spin density wave (SDW) order in iron-based superconductors and electronic structure in the SDW phase. We consider an itinerant model for Fe-pnictides with two hole bands centered at $(0,0)$ and two electron bands centered at…
A very fundamental and unconventional characteristic of superconductivity in iron-based materials is that it occurs in the vicinity of {\it two} other instabilities. Apart from a tendency towards magnetic order, these Fe-based systems have…
Using the multi-band $d-p$ model and unrestricted Hartree-Fock approximation we investigate the electronic structure and spin-orbital order in three-dimensional VO$_3$ lattice. The main aim of this investigation is testing if simple $d-p$…
For 4$d^1$ and 5$d^1$ spin-orbit-coupled electron configurations, the notion of nonmagnetic j=3/2 quartet ground state discussed in classical textbooks is at odds with the observed variety of magnetic properties. Here we throw fresh light…
We report the single-crystal X-ray analysis and magnetic properties of a new double-layered perovskite antiferromagnet, Cs$_3$Cu$_2$Cl$_4$Br$_3$. This structure is composed of Cu$_2$Cl$_4$Br$_3$ double layers with elongated CuCl$_4$Br$_2$…
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…
The $4d$ and $5d$ transition metal oxides have become important members of the emerging quantum materials family due to competition between onsite Coulomb repulsion ($U$) and spin-orbit coupling (SOC). Specifically, the systems with $d^5$…
We studied ferromagnetism in the one-dimensional Hubbard model with doubly degenerate atomic orbitals by means of the density-matrix renormalization-group method and obtained the ground-state phase diagrams. It was found that ferromagnetism…
We use first-principles density functional theory-based calculations to investigate structural instabilities in the high symmetry cubic perovskite structure of rare-earth (R $=$ La, Y, Lu) and Bi-based biferroic chromites, focusing on…
The superconducting (SC) state of iron-based compounds in both tetragonal and orthorhombic phases is studied on the basis of an effective Hamiltonian composed of the kinetic energy including the five Fe 3d-orbitals, the orthorhombic…
We have investigated the vanadium-based Kagome metal YbV$_3$Sb$_4$ using density functional theory (DFT) combined with the Wannier function analysis. We explore the electronic properties, de Haas-van Alphen (dHvA) effect and Fermi surface.…
The large anisotropy in the electronic properties across a structural transition in several correlated systems has been identified as the key manifestation of electronic nematic order, breaking rotational symmetry. In this context, FeSe is…