Related papers: Electronic structure and magnetism in P4/nmm KCoO2

We report $^{23}$Na and $^{59}$Co nuclear magnetic (NMR) and quadrupolar resonance (NQR) studies for the $x=2/3$ phase of the lamellar oxide Na$_{x}$CoO$_{2}$, which allowed us to establish reliably the atomic order of the Na layers and…

The electronic structure of CoO is studied by resonant inelastic soft X-ray scattering spectroscopy using photon energies across the Co 2p absorption edges. The different spectral contributions from the energy-loss structures are identified…

The electronic and magnetic properties of Sr$_2$CoO$_4$ compound have been studied using $\emph{ab initio}$ electronic structure calculations. As opposed to GGA calculation, which gives ferromagnetic metallic solution, GGA+$U$ calculations…

PrCo$_2$Ga$_8$ is an orthorhombic quasi-skutterudite type compound which crystallizes in the CaCo$_2$Al$_8$ structure type, with space group $Pbam$ (No. 55). The Pr$^{3+}$ ion has a site symmetry of $C_s$ which predicts a crystal electric…

Neutron diffraction and 7Li-NMR have been applied to determine the multiferroic system LiCu2O2, which has four chains (ribbon chains) of edge-sharing CuO4 square planes in a unit cell. We have confirmed that there are successive magnetic…

First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV$_{2}$O$_{4}$ have been performed using the full potential linearized augmented planewave method. The calculations show that…

We have attributed magnetism and electronic structure of V2O3 to the V3+ ions. We claim that the V3+ ion in V2O3 should be considered as described by the quantum numbers S=1 and L=3. Such quantum numbers result from two Hund's rules. The…

Starting from {\it ab-initio} band structure for Na$_x$CoO$_2$, we derive the single-electron energies and the effective tight-binding description for the $t_{2g}$ bands using a projection procedure. We find that due to the presence of the…

First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…

We report results of joint experimental and theoretical studies on magnetoelectric (ME) compounds Co4Nb2O9 and Co4Ta2O9. On the experimental side, we present results of the magnetization and dielectric permittivity measurements in the…

Ni2SiO4, Liebenbergite, is an example of a quasi-one-dimensional magnet made up of frustrated corner sharing triangles of Ni2+ (S = 1) ions that propagate parallel to the b axis. Ni2SiO4 is isostructural with olivine, a common mineral of…

Structure-property relationships have always been guiding principles in discovering new materials. Here we explore the relationships to discover novel two-dimensional (2D) materials with the goal of identifying 2D magnetic semiconductors…

The electronic structure of the infinite layer compound CaCuO$_2$ has been calculated with the B3LYP hybrid density functional. The mixing of the Hartree-Fock exchange in the exchange-correlation energy separated the bands crossing Fermi…

The electronic state in a CoO_2 plane of the layered cobalt oxides Na_{x}CoO_2 is investigated by using the 11 band d-p model on a two-dimensional triangular lattice, where the tight-binding parameters are determined so as to fit the LDA…

Recently, there has been a growing interest in altermagnetism, a novel form of magnetism, characterized by unique spin-splitting even in the absence of both net magnetic moments and spin-orbit coupling. Despite numerous theoretical…

We consider electronic correlation effects and their impact on magnetic properties of tetragonally distorted chemically ordered FeCo alloys (L1$_0$ structure) being a promising candidate for rare-earth-free permanent magnets. We employ a…

The electronic structure of quasi-one-dimensional superconductor K$_2$Cr$_3$As$_3$ is studied through systematic first-principles calculations. The ground state of K$_2$Cr$_3$As$_3$ is paramagnetic but very close to a ferromagnetic…

A weak magnetic order was found in a non-superconducting bilayered-hydrate Na$_{x}$CoO$_{2}\cdot y$H$_{2}$O sample by a Co Nuclear Quadrupole Resonance (NQR) measurement. The nuclear spin-lattice relaxation rate divided by temperature…

We report studies of CaCo{1.86}As2 single crystals. The electronic structure is probed by angle-resolved photoemission spectroscopy (ARPES) measurements of CaCo{1.86}As2 and by full-potential linearized augmented-plane-wave calculations for…

Motivated by the recent synthesis of Ba$_2$CuO$_{3+\delta}$ (BCO), a high temperature superconducting cuprate with putative $d_{3z^2-r^2}$ ground state symmetry, we investigated its electronic structure by means of Cu $L_3$ x-ray absorption…