138 research outputs found
Threshold electronic structure at the oxygen K edge of 3d transition metal oxides: a configuration interaction approach
It has been generally accepted that the threshold structure observed in the
oxygen K edge X-ray absorption spectrum in 3d transition metal oxides
represents the electronic structure of the 3d transition metal. There is,
however, no consensus about the correct description. We present an
interpretation, which includes both ground state hybridization and electron
correlation. It is based on a configuration interaction cluster calculation
using a MO6 cluster. The oxygen K edge spectrum is calculated by annihilating a
ligand hole in the ground state and is compared to calculations representing
inverse photoemission experiments in which a 3d transition metal electron is
added. Clear differences are observed related to the amount of ligand hole
created in the ground state. Two "rules" connected to this are discussed.
Comparison with experimental data of some early transition metal compounds is
made and shows that this simple cluster approach explains the experimental
features quite well.Comment: 10 pages, submitted to Phys. Rev. B, tried to make a better PS file
Orbital ordering in charge transfer insulators
We discuss a new mechanism of orbital ordering, which in charge transfer
insulators is more important than the usual exchange interactions and which can
make the very type of the ground state of a charge transfer insulator, i.e. its
orbital and magnetic ordering, different from that of a Mott-Hubbard insulator.
This purely electronic mechanism allows us to explain why orbitals in
Jahn-Teller materials typically order at higher temperatures than spins, and to
understand the type of orbital ordering in a number of materials, e.g.
K_2CuF_4, without invoking the electron-lattice interaction.Comment: 4 pages, 2 figure
Effective d8 model: phase diagram
Wetensch. publicatieFaculteit der Wiskunde en Natuurwetenschappe
One-Center Charge Transfer Transitions in Manganites
In frames of a rather conventional cluster approach, which combines the
crystal field and the ligand field models we have considered different charge
transfer (CT) states and O 2p-Mn 3d CT transitions in MnO octahedra.
The many-electron dipole transition matrix elements were calculated using the
Racah algebra for the cubic point group. Simple "local" approximation allowed
to calculate the relative intensity for all dipole-allowed and
CT transitions. We present a self-consistent description of
the CT bands in insulating stoichiometric LaMnO compound with the
only Mn valent state and idealized octahedral MnO centers
which allows to substantially correct the current interpretation of the optical
spectra. Our analysis shows the multi-band structure of the CT optical response
with the weak low-energy edge at 1.7 eV, associated with forbidden
transition and a series of the weak and strong
dipole-allowed high-energy transitions starting from 2.5 and 4.5 eV,
respectively, and extending up to nearly 11 eV. The most intensive features are
associated with two strong composite bands near eV and
eV, respectively, resulting from the superposition of the dipole-allowed
and CT transitions. These predictions are in good
agreement with experimental spectra. The experimental data point to a strong
overscreening of the crystal field parameter in the CT states of
MnO centers.Comment: 10 pages, 3 figure
Orbital character of O 2p unoccupied states near the Fermi level in CrO2
The orbital character, orientation, and magnetic polarization of the O 2
unoccupied states near the Fermi level () in CrO was determined using
polarization-dependent X-ray absorption spectroscopy (XAS) and X-ray magnetic
circular dichroism (XMCD) from high-quality, single-crystal films. A sharp peak
observed just above is excited only by the electric field vector () normal to the tetragonal -axis, characteristic of a narrow band
( 0.7 eV bandwidth) constituted from O 2 orbitals perpendicular to
(O 2) hybridized with Cr 3 states. By comparison
with band-structure and configuration-interaction (CI) cluster calculations our
results support a model of CrO as a half-metallic ferromagnet with large
exchange-splitting energy ( 3.0 eV) and
substantial correlation effects.Comment: 4 pages, 3 figures, accepted for publication in Phys. Rev. B Rapid
Com
The Origin of Magnetic Interactions in Ca3Co2O6
We investigate the microscopic origin of the ferromagnetic and
antiferromagnetic spin exchange couplings in the quasi one-dimensional cobalt
compound Ca3Co2O6. In particular, we establish a local model which stabilizes a
ferromagnetic alignment of the S=2 spins on the cobalt sites with trigonal
prismatic symmetry, for a sufficiently strong Hund's rule coupling on the
cobalt ions. The exchange is mediated through a S=0 cobalt ion at the
octahedral sites of the chain structure. We present a strong coupling
evaluation of the Heisenberg coupling between the S=2 Co spins on a separate
chain. The chains are coupled antiferromagnetically through super-superexchange
via short O-O bonds.Comment: 5 Pages, 3 Figures; added anisotropy term in eq. 9; extended
discussion of phase transitio
Mechanism of resonant x-ray magnetic scattering in NiO
We study the resonant x-ray magnetic scattering (RXMS) around the K edge of
Ni in the antiferromagnet NiO, by treating the 4p states of Ni as a band and
the 3d states as localized states. We propose a mechanism that the 4p states
are coupled to the magnetic order through the intra-atomic Coulomb interaction
between the 4p and the 3d states and through the p-d mixing to the 3d states of
neighboring Ni atoms. These couplings induce the orbital moment in the 4p band,
and thereby give rise to the RXMS intensity at the K edge in the dipolar
process. It is found that the spin-orbit interaction in the 4p band has
negligibly small contribution to the RXMS intensity. The present model
reproduces well the experimental spectra. We also discuss the azimuthal angle
dependence of the intensity.Comment: 10 pages (revtex) and 7 postscript figure
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