34 research outputs found
Nonquasiparticle states in half-metallic ferromagnets
Anomalous magnetic and electronic properties of the half-metallic
ferromagnets (HMF) have been discussed. The general conception of the HMF
electronic structure which take into account the most important correlation
effects from electron-magnon interactions, in particular, the spin-polaron
effects, is presented. Special attention is paid to the so called
non-quasiparticle (NQP) or incoherent states which are present in the gap near
the Fermi level and can give considerable contributions to thermodynamic and
transport properties. Prospects of experimental observation of the NQP states
in core-level spectroscopy is discussed. Special features of transport
properties of the HMF which are connected with the absence of one-magnon
spin-flip scattering processes are investigated. The temperature and magnetic
field dependences of resistivity in various regimes are calculated. It is shown
that the NQP states can give a dominate contribution to the temperature
dependence of the impurity-induced resistivity and in the tunnel junction
conductivity. First principle calculations of the NQP-states for the prototype
half-metallic material NiMnSb within the local-density approximation plus
dynamical mean field theory (LDA+DMFT) are presented.Comment: 27 pages, 9 figures, Proceedings of Berlin/Wandlitz workshop 2004;
Local-Moment Ferromagnets. Unique Properties for Moder Applications, ed. M.
Donath, W.Nolting, Springer, Berlin, 200
Dynamical mean-field approach to materials with strong electronic correlations
We review recent results on the properties of materials with correlated
electrons obtained within the LDA+DMFT approach, a combination of a
conventional band structure approach based on the local density approximation
(LDA) and the dynamical mean-field theory (DMFT). The application to four
outstanding problems in this field is discussed: (i) we compute the full
valence band structure of the charge-transfer insulator NiO by explicitly
including the p-d hybridization, (ii) we explain the origin for the
simultaneously occuring metal-insulator transition and collapse of the magnetic
moment in MnO and Fe2O3, (iii) we describe a novel GGA+DMFT scheme in terms of
plane-wave pseudopotentials which allows us to compute the orbital order and
cooperative Jahn-Teller distortion in KCuF3 and LaMnO3, and (iv) we provide a
general explanation for the appearance of kinks in the effective dispersion of
correlated electrons in systems with a pronounced three-peak spectral function
without having to resort to the coupling of electrons to bosonic excitations.
These results provide a considerable progress in the fully microscopic
investigations of correlated electron materials.Comment: 24 pages, 14 figures, final version, submitted to Eur. Phys. J. for
publication in the Special Topics volume "Cooperative Phenomena in Solids:
Metal-Insulator Transitions and Ordering of Microscopic Degrees of Freedom
Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials
Ab initio determination of model Hamiltonian parameters for strongly
correlated materials is a key issue in applying many-particle theoretical tools
to real narrow-band materials. We propose a self-contained calculation scheme
to construct, with an ab initio approach, and solve such a Hamiltonian. The
scheme uses a Wannier-function-basis set, with the Coulomb interaction
parameter U obtained specifically for these Wannier functions via constrained
Density functional theory (DFT) calculations. The Hamiltonian is solved by
Dynamical Mean-Field Theory (DMFT) with the effective impurity problem treated
by the Quantum Monte Carlo (QMC) method. Our scheme is based on the
pseudopotential plane-wave method, which makes it suitable for developments
addressing the challenging problem of crystal structural relaxations and
transformations due to correlation effects. We have applied our scheme to the
"charge transfer insulator" material nickel oxide and demonstrate a good
agreement with the experimental photoemission spectra