We employ a combination of density functional theory and dynamical mean-field theory to investigate the electronic structure of the recently synthesized insulator BaCrO$_3$. Our calculations show that Hunds coupling is responsible for strong correlat
ion effects, which are however not sufficient to turn the system insulating. A finite Jahn-Teller distortion lifting the orbital degeneracy is necessary to stabilize an insulating state with orbital ordering and consequent magnetic ordering.
We present a new methodology to solve the Anderson impurity model, in the context of dynamical mean-field theory, based on the exact diagonalization method. We propose a strategy to effectively refine the exact diagonalization solver by combining a f
inite-temperature Lanczos algorithm with an adapted version of the cluster perturbation theory. We show that the augmented diagonalization yields an improved accuracy in the description of the spectral function of the single-band Hubbard model and is a reliable approach for a full d-orbital manifold calculation.
Cs$_3$C$_{60}$ in the A15 structure is an antiferromagnet at ambient pressure in contrast with other superconducting trivalent fullerides. Superconductivity is recovered under pressure and reaches the highest critical temperature of the family. Compa
ring density-functional calculations with generalized gradient approximation to the hybrid functional HSE, which includes a suitable component of exchange, we establish that the antiferromagnetic state of Cs$_3$C$_{60}$ is not due to a Slater mechanism, and it is stabilized by electron correlation. HSE also reproduces the pressure-driven metalization. Our findings corroborate previous analyses suggesting that the properties of this compound can be understood as the result of the interplay between electron correlations and Jahn-Teller electron-phonon interaction.
The pressure dependence of the Curie temperature T$_{C}(P)$ in La$_{0.75}$Ca$_{0.25}$MnO$_{3}$ was determined by neutron diffraction up to 8 GPa, and compared with the metallization temperature T$_{IM}(P)$ cite{irprl}. The behavior of the two tempera
tures appears similar over the whole pressure range suggesting a key role of magnetic double exchange also in the pressure regime where the superexchange interaction is dominant. Coexistence of antiferromagnetic and ferromagnetic peaks at high pressure and low temperature indicates a phase separated regime which is well reproduced with a dynamical mean-field calculation for a simplified model. A new P-T phase diagram has been proposed on the basis of the whole set of experimental data.
In the dilute limit, the properties of fermionic lattice models with short-range attractive interactions converge to those of a dilute Fermi gas in continuum space. We investigate this connection using mean-field and we show that the existence of a f
inite lattice spacing has consequences down to very small densities. In particular we show that the reduced translational invariance associated to the lattice periodicity has a pivotal role in the finite-density corrections to the universal zero-density limit. For a parabolic dispersion with a sharp cut-off, we provide an analytical expression for the leading-order corrections in the whole BCS-BEC crossover. These corrections, which stem only from the unavoidable cut-off, contribute to the leading-order corrections to the relevant observables. In a generic lattice we find a universal power-law behavior $n^{1/3}$ which leads to significant corrections already for small densities. Our results pose strong constraints on lattice extrapolations of dilute Fermi gas properties.
We study the superconducting state of the hole-doped two-dimensional Hubbard model using Cellular Dynamical Mean Field Theory, with the Lanczos method as impurity solver. In the under-doped regime, we find a natural decomposition of the one-particle
(photoemission) energy-gap into two components. The gap in the nodal regions, stemming from the anomalous self-energy, decreases with decreasing doping. The antinodal gap has an additional contribution from the normal component of the self-energy, inherited from the normal-state pseudogap, and it increases as the Mott insulating phase is approached.
