524 research outputs found
Similarities between the Hubbard and Periodic Anderson Models at Finite Temperatures
The single band Hubbard and the two band Periodic Anderson Hamiltonians have
traditionally been applied to rather different physical problems - the Mott
transition and itinerant magnetism, and Kondo singlet formation and scattering
off localized magnetic states, respectively. In this paper, we compare the
magnetic and charge correlations, and spectral functions, of the two systems.
We show quantitatively that they exhibit remarkably similar behavior, including
a nearly identical topology of the finite temperature phase diagrams at
half-filling. We address potential implications of this for theories of the
rare earth ``volume collapse'' transition.Comment: 4 pages (RevTeX) including 4 figures in 7 eps files; as to appear in
Phys. Rev. Let
First-principles calculations of the self-trapped exciton in crystalline NaCl
The atomic and electronic structure of the lowest triplet state of the
off-center (C2v symmetry) self-trapped exciton (STE) in crystalline NaCl is
calculated using the local-spin-density (LSDA) approximation. In addition, the
Franck-Condon broadening of the luminescence peak and the a1g -> b3u absorption
peak are calculated and compared to experiment. LSDA accurately predicts
transition energies if the initial and final states are both localized or
delocalized, but 1 eV discrepancies with experiment occur if one state is
localized and the other is delocalized.Comment: 4 pages with 4 embeddded figure
A self-interaction corrected pseudopotential scheme for magnetic and strongly-correlated systems
Local-spin-density functional calculations may be affected by severe errors
when applied to the study of magnetic and strongly-correlated materials. Some
of these faults can be traced back to the presence of the spurious
self-interaction in the density functional. Since the application of a fully
self-consistent self-interaction correction is highly demanding even for
moderately large systems, we pursue a strategy of approximating the
self-interaction corrected potential with a non-local, pseudopotential-like
projector, first generated within the isolated atom and then updated during the
self-consistent cycle in the crystal. This scheme, whose implementation is
totally uncomplicated and particularly suited for the pseudopotental formalism,
dramatically improves the LSDA results for a variety of compounds with a
minimal increase of computing cost.Comment: 18 pages, 14 figure
The Cerium volume collapse: Results from the LDA+DMFT approach
The merger of density-functional theory in the local density approximation
(LDA) and many-body dynamical mean field theory (DMFT) allows for an ab initio
calculation of Ce including the inherent 4f electronic correlations. We solve
the DMFT equations by the quantum Monte Carlo (QMC) technique and calculate the
Ce energy, spectrum, and double occupancy as a function of volume. At low
temperatures, the correlation energy exhibits an anomalous region of negative
curvature which drives the system towards a thermodynamic instability, i.e.,
the -to- volume collapse, consistent with experiment. The
connection of the energetic with the spectral evolution shows that the physical
origin of the energy anomaly and, thus, the volume collapse is the appearance
of a quasiparticle resonance in the 4f-spectrum which is accompanied by a rapid
growth in the double occupancy.Comment: 4 pages, 3 figure
Maximally-localized Wannier Functions in Antiferromagnetic MnO within the FLAPW Formalism
We have calculated the maximally-localized Wannier functions of MnO in its
antiferromagnetic (AFM) rhombohedral unit cell, which contains two formula
units. Electron Bloch functions are obtained with the linearized augmented
plane-wave method within both the LSD and the LSD+U schemes. The thirteen
uppermost occupied spin-up bands correspond in a pure ionic scheme to the five
Mn 3d orbitals at the Mn_1 (spin-up) site, and the four O 2s/2p orbitals at
each of the O_1 and O_2 sites. Maximal localization identifies uniquely four
Wannier functions for each O, which are trigonally-distorted sp^3-like
orbitals. They display a weak covalent bonding between O 2s/2p states and
minority-spin d states of Mn_2, which is absent in a fully ionic picture. This
bonding is the fingerprint of the interaction responsible for the AFM ordering,
and its strength depends on the one-electron scheme being used. The five Mn
Wannier functions are centered on the Mn_1 site, and are atomic orbitals
modified by the crystal field. They are not uniquely defined by the criterion
of maximal localization and we choose them as the linear combinations which
diagonalize the r^2 operator, so that they display the D_3d symmetry of the
Mn_1 site.Comment: 11 pages, 6 PostScript figures. Uses Revtex4. Hi-res figures
available from the author
High-pressure structural, elastic and electronic properties of the scintillator host material, KMgF_3
The high-pressure structural behaviour of the fluoroperovskite KMgF_3 is
investigated by theory and experiment. Density functional calculations were
performed within the local density approximation and the generalized gradient
approximation for exchange and correlation effects, as implemented within the
full-potential linear muffin-tin orbital method. In situ high-pressure powder
x-ray diffraction experiments were performed up to a maximum pressure of 40 GPa
using synchrotron radiation. We find that the cubic Pm\bar{3}m crystal symmetry
persists throughout the pressure range studied. The calculated ground state
properties -- the equilibrium lattice constant, bulk modulus and elastic
constants -- are in good agreement with experimental results. By analyzing the
ratio between the bulk and shear modulii, we conclude that KMgF_3 is brittle in
nature. Under ambient conditions, KMgF_3 is found to be an indirect gap
insulator with the gap increasing under pressure.Comment: 4 figure
Strong-correlation effects in Born effective charges
Large values of Born effective charges are generally considered as reliable
indicators of the genuine tendency of an insulator towards ferroelectric
instability. However, these quantities can be very much influenced by strong
electron correlation and metallic behavior, which are not exclusive properties
of ferroelectric materials. In this paper we compare the Born effective charges
of some prototypical ferroelectrics with those of magnetic, non-ferroelectric
compounds using a novel, self-interaction free methodology that improves on the
local-density approximation description of the electronic properties. We show
that the inclusion of strong-correlation effects systermatically reduces the
size of the Born effective charges and the electron localization lengths.
Furthermore we give an interpretation of the Born effective charges in terms of
band energy structure and orbital occupations which can be used as a guideline
to rationalize their values in the general case.Comment: 10 pages, 4 postscript figure
Ensemble density functional theory of the fractional quantum Hall effect
We develop an ensemble density functional theory for the fractional quantum
Hall effect using a local density approximation. Model calculations for edge
reconstructions of a spin-polarized quantum dot give results in good agreement
with semiclassical and Hartree-Fock calculations, and with small system
numerical diagonalizations. This establishes the usefulness of density
functional theory to study the fractional quantum Hall effect, which opens up
the possibility of studying inhomegeneous systems with many more electrons than
has heretofore been possible.Comment: Improved discussion of ensemble density functional theory. 4 pages
plus 3 postscript figures, uses latex with revtex. Contact
[email protected]
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