No Arabic abstract
The treatment of intershell interactions remains a major challenge in the theoretical description of strongly correlated materials. Most previous approaches considered the influence of intershell interactions at best in a static fashion, neglecting dynamic effects. In this work, we propose a slave-rotor method that goes beyond this approximation by incorporating the effect of intershell interactions in a dynamic manner. Our method is derived and implemented as a quantum impurity solver in the context of dynamical mean field theory and benchmarked on a two-orbital model system. The results from our slave-rotor technique are found to be in good agreement with our reference calculations that include intershell interactions explicitly. We identify and analyze qualitative features emerging from the dynamic treatment. Our results thus provide qualitatively new insights, revealing the ambivalent effect of intershell interactions in strongly correlated materials.
We review a representation of Hubbard-like models that is based on auxiliary pseudospin variables. These pseudospins refer to the local charge modulo two in the original model and display a local Z_2 gauge freedom. We discuss the associated mean-field theory in a variety of different contexts which are related to the problem of the interaction-driven metal-insulator transition at half-filling including Fermi surface deformation and spectral features beyond the local approximation. Notably, on the mean-field level, the Hubbard bands are derived from the excitations of an Ising model in a transverse field and the quantum critical point of this model is identified with the Brinkman-Rice criticality of the almost localized Fermi liquid state. Non-local correlations are included using a cluster mean-field approximation and the Schwinger boson theory for the auxiliary quantum Ising model.
We investigate the influence of a Markovian environment on the dynamics of interacting spinful fermionic atoms in a lattice. In order to explore the physical phenomena occurring at short times, we develop a method based on a slave-spin representation of fermions which is amenable to the investigation of the dynamics of dissipative systems. We apply this approach to two different dissipative couplings which can occur in current experiments: a coupling via the local density and a coupling via the local double occupancy. We complement our study based on this novel method with results obtained using the adiabatic elimination technique and with an exact study of a two-site model. We uncover that the decoherence is slowed down by increasing either the interaction strength or the dissipative coupling (the Zeno effect). We also find, for the coupling to the local double occupancy, that the final steady state can sustain single-particle coherence.
We implemented the derivative of the free energy functional with respect to the atom displacements, so called force, within the combination of Density Functional Theory and the Embedded Dynamical Mean Field Theory. We show that in combination with the numerically exact quantum Monte Carlo (MC) impurity solver, the MC noise cancels to a great extend, so that the method can be used very efficiently for structural optimization of correlated electron materials. As an application of the method, we show how strengthening of the fluctuating moment in FeSe superconductor leads to a substantial increase of the anion height, and consequently to a very large effective mass, and also strong orbital differentiation.
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the linear response characteristics, or by simulating the ordered phases of the materials under investigation. We developed the necessary tools within the dynamical mean-field theory (DMFT) to search for electronic instabilities in materials close to spin-state crossovers and to analyze the properties of the corresponding ordered states. This investigation, motivated by the physics of LaCoO$_3$, led to a discovery of condensation of spinful excitons in the two-orbital Hubbard model with a surprisingly rich phase diagram. The results are reviewed in the first part of the article. Electronic correlations can also be the driving force behind structural transformations of materials. To be able to investigate correlation-induced phase instabilities we developed and implemented a formalism for the computation of total energies and forces within a fully charge self-consistent combination of density functional theory and DMFT. Applications of this scheme to the study of structural instabilities of selected correlated electron materials such as Fe and FeSe are reviewed in the second part of the paper.
In this work, we report the pressure dependence of the effective Coulomb interaction parameters (Hubbard U) in paramagnetic NiO within the constrained random phase approximation (cRPA). We consider five different low energy models starting from the most expensive one that treats both Ni-d and O-p states as correlated orbitals (dp-dp model) to the smallest possible two-orbital model comprising the eg states only (eg-eg model). We find that in all the considered models, the bare interactions are not very sensitive to the compression. However the partially screened interaction parameters show an almost linear increment as a function of compression, resulting from the substantial weakening of screening effects upon compression. This counterintuitive trend is explained from the specific characteristic changes of the basic electronic structure of this system. We further calculate the nearest neighbor inter-site d-d interaction terms which also show substantial enhancement due to compression. Our results for both the experimental and highly compressed structures reveal that the frequency dependence of the partially screened interactions can not be ignored in a realistic modeling of NiO. We also find that the computed interaction parameters for the antiferromagnetic NiO are almost identical to their paramagnetic counter parts.