39 research outputs found
Pressure-Driven Metal-Insulator Transition in Hematite from Dynamical Mean-Field Theory
The Local Density Approximation combined with Dynamical Mean-Field Theory
(LDA+DMFT method) is applied to the study of the paramagnetic and magnetically
ordered phases of hematite FeO as a function of volume. As the volume
is decreased, a simultaneous 1st order insulator-metal and high-spin to
low-spin transition occurs close to the experimental value of the critical
volume. The high-spin insulating phase is destroyed by a progressive reduction
of the charge gap with increasing pressure, upon closing of which the high spin
phase becomes unstable. We conclude that the transition in FeO at
50 GPa can be described as an electronically driven volume collapse.Comment: 5 pages, 4 figure
Electronic correlations and crystal structure distortions in BaBiO3
BaBiO3 is a material where formally Bi4+ ions with the half-filled 6s-states
form the alternating set of Bi3+ and Bi5+ ions resulting in a charge ordered
insulator. The charge ordering is accompanied by the breathing distortion of
the BiO6 octahedra (extension and contraction of the Bi-O bond lengths).
Standard Density Functional Theory (DFT) calculations fail to obtain the
crystal structure instability caused by the pure breathing distortions.
Combining effects of the breathing distortions and tilting of the BiO6
octahedra allows DFT to reproduce qualitatively experimentally observed
insulator with monoclinic crystal structure but gives strongly underestimate
breathing distortion parameter and energy gap values. In the present work we
reexamine the BaBiO3 problem within the GGA+U method using a Wannier functions
basis set for the Bi 6s-band. Due to high oxidation state of bismuth in this
material the Bi 6s-symmetry Wannier function is predominantly extended
spatially on surrounding oxygen ions and hence differs strongly from a pure
atomic 6s-orbital. That is in sharp contrast to transition metal oxides (with
exclusion of high oxidation state compounds) where the major part a of d-band
Wannier function is concentrated on metal ion and a pure atomic d-orbital can
serve as a good approximation. The GGA+U calculation results agree well with
experimental data, in particular with experimental crystal structure parameters
and energy gap values. Moreover, the GGA+U method allows one to reproduce the
crystal structure instability due to the pure breathing distortions without
octahedra tilting
First principle computation of stripes in cuprates
We present a first principle computation of vertical stripes in
within the LDA+U method. We find that Cu centered
stripes are unstable toward O centered stripes. The metallic core of the stripe
is quite wide and shows reduced magnetic moments with suppressed
antiferromagnetic (AF) interactions. The system can be pictured as alternating
metallic and AF two-leg ladders the latter with strong AF interaction and a
large spin gap. The Fermi surface shows warping due to interstripe
hybridization. The periodicity and amplitude of the warping is in good
agreement with angle resolved photoemission experiment. We discuss the
connection with low-energy theories of the cuprates.Comment: 5 pages,4 figure
Coulomb Parameter U and Correlation Strength in LaFeAsO
First principles constrained density functional theory scheme in Wannier
functions formalism has been used to calculate Coulomb repulsion U and Hund's
exchange J parameters for iron 3d electrons in LaFeAsO. Results strongly depend
on the basis set used in calculations: when O-2p, As-4p, and Fe-3d orbitals and
corresponding bands are included, computation results in U=3-4 eV, however,
with the basis set restricted to Fe-3d orbitals and bands only, computation
gives parameters corresponding to F^0=0.8 eV, J=0.5 eV. LDA+DMFT (the Local
Density Approximation combined with the Dynamical Mean-Field Theory)
calculation with this parameters results in weakly correlated electronic
structure that is in agreement with X-ray experimental spectra
Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3
A computational scheme for the investigation of complex materials with
strongly interacting electrons is formulated which is able to treat atomic
displacements, and hence structural relaxation, caused by electronic
correlations. It combines ab initio band structure and dynamical mean-field
theory and is implemented in terms of plane-wave pseudopotentials. The
equilibrium Jahn-Teller distortion and antiferro-orbital order found for
paramagnetic KCuF3 agree well with experiment.Comment: 4 pages, 3 figure
Calculation of the exchange constants of the Heisenberg model in the plane-wave based methods using the Green's function approach
An approach to compute exchange parameters of the Heisenberg model in
plane-wave-based methods is presented. This calculation scheme is based on the
Green's function method and Wannier function projection technique. It was
implemented in the framework of the pseudopotential method and tested on such
materials as NiO, FeO, Li2MnO3, and KCuF3. The obtained exchange constants are
in a good agreement with both the total energy calculations and experimental
estimations for NiO and KCuF3. In the case of FeO our calculations explain the
pressure dependence of the N\'eel temperature. Li2MnO3 turns out to be a Slater
insulator with antiferromagnetic nearest-neighbor exchange defined by the spin
splitting. The proposed approach provides a unique way to analyze magnetic
interactions, since it allows one to calculate orbital contributions to the
total exchange coupling and study the mechanism of the exchange coupling