Related papers: Band mixing effects in one-dimensional charge tran…
The possibility of "orbitally selective Mott transitions" within a multiband Hubbard model, in which one orbital with large on-site electron-electron repulsion $U_1$ is insulating and another orbital, to which it is hybridized, with small…
This work explores the unique character of strongly correlated systems, specifically Mott-insulators, in the context of battery electrode materials. The study investigates the correlation between the proposed chemical potential evolution…
Very accurate wave functions are calculated for small transition metal oxide molecules. These wave functions are decomposed using reduced density matrices to study the underlying correlation of electrons. The correlation is primarily of…
We present a method for calculating the spectrum of periodic solids within reduced density matrix functional theory. This method is validated by a detailed comparison of the angular momentum projected spectral density with that of well…
The low--energy excited states of a system of interacting one--dimensional fermions in a conducting state are collective charge and spin density oscillations. The unusual physical properties of such a system (called ``Luttinger liquid'')…
We present a method for calculating the spectrum of extended solids within reduced density matrix functional theory. An application of this method to the strongly correlated transition metal oxide series demonstrates that (i) an insulating…
The correlation-driven Mott transition is commonly characterized by a drop in resistivity across the insulator-metal phase boundary; yet, the complex permittivity provides a deeper insight into the microscopic nature. We investigate the…
We present a framework to characterize Mott insulating phases within the interacting one-body picture, focusing on the Hubbard diamond chain featuring both Hubbard interactions and spin-orbit coupling simulated within cellular dynamical…
Electronic structure of the transition metal (TM) dopants in ZnO is calculated by first principles approach. Analysis of the results is focused on the properties determined by the intrashell Coulomb coupling. The role of both direct and…
The state-of-the-art defect engineering techniques have paved the way to realize novel quantum phases out of pristine materials. Here, through density-functional calculations and model studies, we show that the chain-doped monolayer…
Based on recent experiments, we describe the Mott insulating, but undimerized state of $TiOCl$ using the local-density approximation combined with multi-orbital dynamical mean field theory (LDA+DMFT) for this $3d^{1}$ system.Good agreement…
The dynamical mean-field theory together with the non-crossing approximation is used to set up a novel scheme to study the electronic structure of strongly correlated electron systems. The non-interacting band structure is obtained from a…
We investigate the Mott transitions in two-orbital Hubbard systems. Applying the dynamical mean field theory and the self-energy functional approach, we discuss the stability of itinerant quasi-particle states in each band. It is shown that…
The vicinity of a Mott insulating phase has constantly been a fertile ground for finding exotic quantum states, most notably the high Tc cuprates and colossal magnetoresistance manganites. The layered transition metal dichalcogenide 1T-TaS2…
Combination of low-dimensionality and electron correlation is vital for exotic quantum phenomena such as the Mott-insulating phase and high-temperature superconductivity. Transition-metal dichalcogenide (TMD) 1T-TaS2 has evoked great…
Motivated by the resistive switchings in transition-metal oxides (TMOs) induced by a voltage bias, we study the far-from-equilibrium dynamics of an electric-field-driven strongly-correlated model featuring a first-order insulator-to-metal…
We have analyzed spectral weight changes in the conduction and the valence band across insulator to metal transition (IMT) in the VO2 thin film using X-ray absorption spectroscopy (XAS) and resonant photoemission spectroscopy (PES). Through…
1T-TaS$_2$ undergoes successive phase transitions upon cooling and eventually enters an insulating state of mysterious origin. Some consider this state to be a band insulator with interlayer stacking order, yet others attribute it to Mott…
At low energies the charge sector of one dimensional Mott insulators can be described in terms of a quantum Sine-Gordon model. Using exact results derived from integrability it is possible to determine dynamical properties like the…
When electron-electron interaction dominates over other electronic energy scales, exotic, collective phenomena often emerge out of seemingly ordinary matter. The strongly correlated phenomena, such as quantum spin liquid and unconventional…