6 research outputs found
Gutzwiller-Correlated Wave Functions: Application to Ferromagnetic Nickel
Ferromagnetic Nickel is the most celebrated iron group metal with pronounced
discrepancies between the experimental electronic properties and predictions of
density functional theories. In this work, we show in detail that the recently
developed multi-band Gutzwiller theory provides a very good description of the
quasi-particle band structure of nickel. We obtain the correct exchange
splittings and we reproduce the experimental Fermi-surface topology. The
correct (111)-direction of the magnetic easy axis and the right order of
magnitude of the magnetic anisotropy are found. Our theory also reproduces the
experimentally observed change of the Fermi-surface topology when the magnetic
moment is oriented along the (001)-axis. In addition to the numerical study, we
give an analytical derivation for a much larger class of variational
wave-functions than in previous investigations. In particular, we cover cases
of superconductivity in multi-band lattice systems.Comment: 35 pages, 3 figure
Hubbard-U calculations for Cu from first-principles Wannier functions
We present first-principles calculations of optimally localized Wannier
functions for Cu and use these for an ab-initio determination of Hubbard
(Coulomb) matrix elements. We use a standard linearized muffin-tin orbital
calculation in the atomic-sphere approximation (LMTO-ASA) to calculate Bloch
functions, and from these determine maximally localized Wannier functions using
a method proposed by Marzari and Vanderbilt. The resulting functions were
highly localized, with greater than 89% of the norm of the function within the
central site for the occupied Wannier states. Two methods for calculating
Coulomb matrix elements from Wannier functions are presented and applied to fcc
Cu. For the unscreened on-site Hubbard for the Cu 3d-bands we have obtained
about 25eV. These results are also compared with results obtained from a
constrained local-density approximation (LDA) calculation.Comment: 13 pages, 8 figures, 5 table
Modeling the actinides with disordered local moments
A first-principles disordered local moment (DLM) picture within the
local-spin-density and coherent potential approximations (LSDA+CPA) of the
actinides is presented. The parameter free theory gives an accurate description
of bond lengths and bulk modulus. The case of -Pu is studied in
particular and the calculated density of states is compared to data from
photo-electron spectroscopy. The relation between the DLM description, the
dynamical mean field approach and spin-polarized magnetically ordered modeling
is discussed.Comment: 6 pages, 4 figure
Doping-dependent study of the periodic Anderson model in three dimensions
We study a simple model for -electron systems, the three-dimensional
periodic Anderson model, in which localized states hybridize with
neighboring states. The states have a strong on-site repulsion which
suppresses the double occupancy and can lead to the formation of a Mott-Hubbard
insulator. When the hybridization between the and states increases, the
effects of these strong electron correlations gradually diminish, giving rise
to interesting phenomena on the way. We use the exact quantum Monte-Carlo,
approximate diagrammatic fluctuation-exchange approximation, and mean-field
Hartree-Fock methods to calculate the local moment, entropy, antiferromagnetic
structure factor, singlet-correlator, and internal energy as a function of the
hybridization for various dopings. Finally, we discuss the relevance of
this work to the volume-collapse phenomenon experimentally observed in
f-electron systems.Comment: 12 pages, 8 figure
Intra- site 4f-5d electronic correlations in the quadrupolar model of the gamma-alpha phase transition in Ce
As a possible mechanism of the phase transition in pristine
cerium a change of the electronic density from a disordered state with symmetry
Fm-3m to an ordered state Pa-3 has been proposed. Here we include on-site and
inter- site electron correlations involving one localized 4f-electron and one
conduction 5d-electron per atom. The model is used to calculate the crystal
field of -Ce and the temperature evolution of the mean-field of
-Ce. The formalism can be applied to crystals where quadrupolar
ordering involves several electrons on the same site.Comment: 12 pages, 2 figures, 4 tables, submitted to Phys. Rev.