Related papers: Crystal field and magnetic structure of UO$_{2}$
Electron correlation strength is predicted to be weak in 5d transition metal oxides and hence, various anomalous electronic properties observed in these systems are often attributed to the large spin-orbit interaction strength. Employing…
The exchange interactions and magnetic structure in layered system CuMnO2 (mineral crednerite) and in nonstoichiometric system Cu1.04Mn0.96O2, with triangular layers distorted due to orbital ordering of the Mn3+ ions, are studied by…
We calculate the structural, electronic, and magnetic properties of MnO from first principles, using the full-potential linearized augmented planewave method, with both local-density and generalized-gradient approximations to exchange and…
The recently discovered van der Waals magnetic semiconductor CrI2 shows promise for spintronic applications. Its electronic and magnetic properties are known to be strongly influenced by electronic correlations. In this work, we employ…
The spin-dependent Falicov-Kimball model (FKM) is studied on a triangular lattice using numerical diagonalization technique and Monte-Carlo simulation algorithm. Magnetic properties have been explored for different values of parameters:…
We carry out a detailed study of the role of electronic interaction on $p$ oxygen orbitals in a Mott insulator oxide (UO$_2$) and a charge transfer oxide (TiO$_2$). First, we calculate values of effective interactions \Uff, \Upp{} and…
Magnetic properties of stechiometric YTiO3 has been calculated within the single-ion-based paradigm taking into account the low-symmetry crystal field and the intra-atomic spin-orbit coupling of the Ti3+ ion. Despite of the very simplified…
In a common paradigm, the electronic structure of condensed matter is divided into weakly and strongly correlated compounds. While conventional band theory usually works well for the former class, many-body effects are essential for the…
We report a theoretical study of the effects of electron correlations and structural confinement on the electronic properties and magnetic state of LaNiO3 (LNO) thin films epitaxially deposited on the (001) LaAlO3 (LAO) substrate. Using the…
The electronic structure of Sr0.35CoO2, structurally analogous to the layered NaxCoO2, has been evaluated using the local spin density approximation (LSDA). We find that evident c-dispersions appear in both the e'g and a1g Co-derived bands,…
A VO2 single-crystal has been subject of a combined investigation by high resolution XPS, x-ray emission spectroscopy with electron and energy-selective x-ray excitation (V L-alpha, V K-beta-5- and O K-alpha emission) and x-ray absorption…
Effects of orbital degeneracy on magnetic susceptibility in paramagnetic phases are investigated within a mean-field theory. Under certain crystalline electric fields, the magnetic moment consists of two independent moments, e.g., spin and…
X-ray absorption and resonant X-ray emission measurements at the O 1s edge of the uranium oxides UO2, U3O8 and UO3 are presented. The spectral shapes of the O K{\alpha} X-ray emission spectra of UO3 exhibit significant excitation energy…
We have studied the structural, electronic and magnetic properties of spinel $\rm Co_3O_4$(111) surfaces and their interfaces with ZnO (0001) using density functional theory (DFT) within the Generalized Gradient Approximation with on-site…
KO2 exhibits concomitant antiferromagnetic (AFM) and structural transitions, both of which originate from the open-shell 2p electrons of O$_{2}^{-}$ molecules. The structural transition is accompanied by the coherent tilting of O$_{2}^{-}$…
The effects of interactions in a 2D electron system in a strong magnetic field of two degenerate Landau levels with opposite spins and at filling factors 1/2 are studied. Using the Chern-Simons gauge transformation, the system is mapped to…
We report on structural, magnetic and electronic properties of Co-implanted TiO2 rutile single crystals for different implantation doses. Strong ferromagnetism at room temperature and above is observed in TiO2 rutile plates after cobalt ion…
We present a crystal field theory of transition metal impurities in semiconductors in a trigonally distorted tetrahedral coordination. We develop a perturbative scheme to treat covalency effects within the weak ligand field case (Coulomb…
Magnetic properties of the electride compound Y$_2$C were investigated by muon spin rotation and magnetic susceptibility on two samples with different form (poly- and single-crystalline), to examine the theoretically-predicted Stoner…
Three fundamentally different electronic structures for 3d electron states in LaCoO3, discussed in the current literature, have been presented. We are in favour of the localized electron atomic- like approach that yields the discrete energy…