Related papers: Spectrum of extended systems from Reduced Density …
Neutron scattering is used to investigate the single-ion spin and orbital excitations below the Mott-Hubbard gap in CoO. Three excitations are reported at 0.870 $\pm$ 0.009 eV, 1.84 $\pm$ 0.03, and 2.30 $\pm$ 0.15 eV. These were…
We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly…
We introduce a new linear response method to study the lattice dynamics of materials with strong correlations. It is based on a combination of dynamical mean field theory of strongly correlated electrons and the local density functional…
In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…
Apart from the most studied tin-oxide compounds, SnO and SnO2, intermediate states have been claimed to exist for more than a hundred years. In addition to the known homologous series (Seko et al., Phys. Rev. Lett. 100, 045702 (2008)), we…
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…
We introduce a systematic low-energy approach to strongly correlated electron systems in infinite dimensions, and apply it to the problem of the correlation-induced metal-insulator transition in the half-filled Hubbard model. We determine…
Exact ground states, charge densities and excitation energies are found using valence bond methods for N-site modified Hubbard models with uniform spacing. At the neutral-ionic transition (NIT), the ground state has a symmetry crossover in…
We study the transfer of spectral weight in the optical spectra of a strongly correlated electron system as a function of temperature and interaction strength. Within a dynamical mean field theory of the Hubbard model that becomes exact in…
The evolution of the electronic structures of strongly correlated insulators with doping has long been a central fundamental question in condensed matter physics; it is also of great practical relevance for applications. We have studied the…
Neutron scattering was used to determine the spin structure and the magnon spectrum of the Mott--Hubbard insulator YTiO$_3$. The magnetic structure is complex, comprising substantial G-type and A-type antiferromagnetic components in…
Wide-band-gap insulators such as NiO offer the exciting prospect of coherently manipulating electronic correlations with strong optical fields. Contrary to metals where rapid dephasing of optical excitation via electronic processes occurs,…
We calculate the density of states in the half-filled Hubbard model on a Bethe lattice with infinite connectivity. Based on our analytical results to second order in $t/U$, we propose a new `Fixed-Energy Exact Diagonalization' scheme for…
Results of first principles augmented spherical wave electronic structure calculations for niobium dioxide are presented. Both metallic rutile and insulating low-temperature NbO2, which crystallizes in a distorted rutile structure, are…
We demonstrate that a dynamical modification of the Hubbard U in the model charge-transfer insulator NiO can be observed with state-of-the-art time-resolved absorption spectroscopy. Using a self-consistent time-dependent density functional…
The electronic structure, magnetic moment, and volume collapse of MnO under pressure are obtained from four different correlated band theory methods; local density approximation + Hubbard U (LDA+U), pseudopotential self-interaction…
We investigate the metal insulator transitions at finite temperature for the Hubbard model with diagonal alloy disorder. We solve the dynamical mean field theory equations with the non crossing approximation and we use the coherent…
In the present paper metal-insulator transition is studied in a generalized Hubbard model with correlated hopping at half-filling and zero temperature. Single-particle Green function and energy spectrum of electron system are calculated.…
We present a joint theoretical and experimental study of the oxygen $K$-edge spectra for LaFeO$_3$ and homovalent Ni-substituted LaFeO$_3$ (LaFe$_{0.75}$Ni$_{0.25}$O$_3$), using first-principles simulations based on density-functional…
We present improvements of a recently introduced numerical method [Arrigoni etal, Phys. Rev. Lett. 110, 086403 (2013)] to compute steady state properties of strongly correlated electronic systems out of equilibrium. The method can be…