238 research outputs found
Disproportionation Transition at Critical Interaction Strength: NaCoO
Charge disproportionation (CD) and spin differentiation in NaCoO
are studied using the correlated band theory approach. The simultaneous CD and
gap opening seen previously is followed through a first order charge
disproportionation transition 2Co Co+Co, whose ionic
identities are connected more closely to spin (S=0, S=1/2 respectively) than to
real charge. Disproportionation in the Co orbital is compensated by
opposing charge rearrangement in other 3d orbitals. At the transition large and
opposing discontinuities in the (all-electron) kinetic and potential energies
are slightly more than balanced by a gain in correlation energy. The CD state
is compared to characteristics of the observed charge-ordered insulating phase
in NaCoO, suggesting the Coulomb repulsion value is
concentration-dependent, with 3.5 eV.Comment: 4 pages and 4 embedded figure
Temperature dependent correlations in covalent insulators
Motivated by the peculiar behavior of FeSi and FeSb2 we study the effect of
local electronic correlations on magnetic, transport and optical properties in
a specific type of band insulator, namely a covalent insulator. Investigating a
minimum model of covalent insulator within a single-site dynamical mean-field
approximation we are able to obtain the crossover from low temperature
non-magnetic insulator to high-temperature paramagnetic metal with parameters
realistic for FeSi and FeSb2 systems. Our results show that the behavior of
FeSi does not imply microscopic description in terms of Kondo insulator
(periodic Anderson model) as can be often found in the literature, but in fact
reflects generic properties of a broader class of materials.Comment: 4 pages, 4 figure
A Possible Phase Transition in beta-pyrochlore Compounds
We investigate a lattice of interacting anharmonic oscillators by using a
mean field theory and exact diagonalization. We construct an effective
five-state hopping model with intersite repulsions as a model for
beta-pyrochlore AOs_2O_6(A=K, Rb or Cs). We obtain the first order phase
transition line from large to small oscillation amplitude phases as temperature
decreases. We also discuss the possibility of a phase with local electric
polarizations. Our theory can explain the origin of the mysterious first order
transition in KOs_2O_6.Comment: 4 pages, 4 figures, submitted to J. Phys. Soc. Jp
Magnetic groundstate and Fermi surface of bcc Eu
Using spin-spiral technique within the full potential linearized
augmented-plane-waves (LAPW) electronic structure method we investigate the
magnon spectrum and N\'eel temperature of bcc Eu. Ground state corresponding to
an incommensurate spin-spiral is obtained in agreement with experiment and
previous calculations. We demonstrate that the magnetic coupling is primarily
through the intra-atomic and exchange and
Ruderman-Kittel-Kasuya-Yosida mechanism. We show that the existence of this
spin-spiral is closely connected to a nesting feature of the Fermi surface
which was not noticed before.Comment: 6 pages 8 figure
NiO: Correlated Bandstructure of a Charge-Transfer Insulator
The bandstructure of the prototypical charge-transfer insulator NiO is
computed by using a combination of an {\it ab initio} bandstructure method and
the dynamical mean-field theory with a quantum Monte-Carlo impurity solver.
Employing a Hamiltonian which includes both Ni-d and O-p orbitals we find
excellent agreement with the energy bands determined from angle-resolved
photoemission spectroscopy. This solves a long-standing problem in solid state
theory. Most notably we obtain the low-energy Zhang-Rice bands with strongly
k-dependent orbital character discussed previously in the context of low-energy
model theories.Comment: 4 pages, 3 figur
Hidden covalent insulator and spin excitations in SrRuO
The density functional plus dynamical mean-field theory is used to study the
spin excitation spectra of SrRuO. A good quantitative agreement with
experimental spin excitation spectra is found. Depending on the size of the
Hund's coupling the systems chooses either Mott insulator or covalent
insulator state when magnetic ordering is not allowed. We find that the nature
of the paramagnetic state has negligible influence on the charge and spin
excitation spectra. We find that antiferromagnetic correlations hide the
covalent insulator state for realistic choices of the interaction parameters.Comment: 8 pages, 7 figure
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