5 research outputs found
Comparison of the Electronic Structures of Two Non-cuprate Layered Transition Metal Oxide Superconductors
Comparison is made of the electronic structure of the little-studied layered
transition metal oxide LiNbO with that of NaCoO, which has
attracted tremendous interest since superconductivity was discovered in its
hydrate. Although the active transition metal states are quite different
due to different crystal fields and band filling, both systems show a strong
change of electronic structure with changes in the distance between the
transition metal ion layer and the oxygen layers. The niobate is unusual in
having a large second-neighbor hopping amplitude, and a nearest neighbor
hopping amplitude that is sensitive to the Nb-O separation. LiNbO also
presents the attractive simplicity of a single band triangular lattice system
with variable carrier concentration that is superconducting.Comment: 5 pages, 3 embedded figures (Proceedings in third Hiroshima
international workshop
Material-Specific Investigations of Correlated Electron Systems
We present the results of numerical studies for selected materials with
strongly correlated electrons using a combination of the local-density
approximation and dynamical mean-field theory (DMFT). For the solution of the
DMFT equations a continuous-time quantum Monte-Carlo algorithm was employed.
All simulations were performed on the supercomputer HLRB II at the Leibniz
Rechenzentrum in Munich. Specifically we have analyzed the pressure induced
metal-insulator transitions in Fe2O3 and NiS2, the charge susceptibility of the
fluctuating-valence elemental metal Yb, and the spectral properties of a
covalent band-insulator model which includes local electronic correlations.Comment: 14 pages, 7 figures, to appear in "High Performance Computing in
Science and Engineering, Garching 2009" (Springer
Extended Hubbard model with the renormalized Wannier wave functions in the correlated state II: quantum critical scaling of the wave function near the Mott-Hubbard transition
We present a model example of a quantum critical behavior of the renormalized single-particle Wannier function composed of Slater s-orbitals and represented in an adjustable Gaussian STO-7G basis, which is calculated for cubic lattices in the Gutzwiller correlated state near the metal-insulator transition (MIT). The discussion is carried out within the extended Hubbard model and using the method of approach proposed earlier [Eur. Phys. J. B 66, 385 (2008)]. The component atomic-wave-function size, the Wannier function maximum, as well as the system energy, all scale with the increasing lattice parameter R as [ (R-R c)/R c] s with s in the interval [0.9, 1.0]. Such scaling law is interpreted as the evidence of a dominant role of the interparticle Coulomb repulsion, which for R > R c is of intersite character. Relation of the insulator-metal transition critical value of the lattice-parameter R=R c to the original Mott criterion is also obtained. The method feasibility is tested by comparing our results with the exact approach for the Hubbard chain, for which the Mott-Hubbard transition is absent. In view of unique features of our results, an extensive discussion in qualitative terms is also provided. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2010