Related papers: Spectrum for non-magnetic Mott insulators from pow…
One of today's most exciting research frontier and challenge in condensed matter physics is known as Mottronics, whose goal is to incorporate strong correlation effects into the realm of electronics. In fact, taming the Mott…
The insulator to metal phase transition in NiO is studied within the framework of reduced density matrix functional theory and density functional theory. We find that the spectral density obtained using reduced density matrix functional…
We studied several aspects of the Mott metal-insulator transition in the disordered case. The model on which we based our analysis is the disordered Hubbard model, which is the simplest model capable of capturing the Mott metal-insulator…
We argue that aspects of the anomalous, low temperature, spin and charge dynamics of the high temperature superconductors can be understood by studying the corresponding physics of undoped Mott insulators. Such insulators display a quantum…
Nitrogen vacancy (NV) centers, optically-active atomic defects in diamond, have attracted tremendous interest for quantum sensing, network, and computing applications due to their excellent quantum coherence and remarkable versatility in a…
The p-n junction has provided the basis for the semiconductor-device industry. Investigations of p-n junctions based on Mott insulators is still in its infancy. Layered Mott insulators, such as the cuprates or other transition metal-oxides,…
LDA+DMFT, the computation scheme merging the local density approximation and the dynamical mean-field theory, is employed to calculate spectra both below and above the Fermi energy and spin and orbital occupations in the correlated…
The metal-insulator transition (MIT) and the underlying electronic and orbital structure in $e_{g}^{1}$ quantum wells based on NdNiO$_{3}$ was investigated by d.c. transport and resonant soft x-ray absorption spectroscopy. By comparing…
Calculations combining density functional theory (DFT) and dynamical mean-field theory (DMFT) for transition metal (TM) oxides and similar compounds usually focus on improving the description of the TM $d$ states. Here, we emphasize the…
An abrupt first-order metal-insulator transition (MIT) without structural phase transition is first observed by current-voltage measurements and micro-Raman scattering experiments, when a DC electric field is applied to a Mott insulator…
Using the DFT+dynamical mean-field theory method we revisit the pressure-temperature phase diagram of the prototypical correlated insulator NiO. We study the pressure-induced evolution of the electronic structure, magnetic state, and…
The theoretical understanding of emergent phenomena in quantum materials is one of the greatest challenges in condensed matter physics. In contrast to simple materials such as noble metals and semiconductors, macroscopic properties of…
Suppression of rectification at metal--Mott-insulator interfaces, which is previously shown by numerical solutions to the time-dependent Schr\"odinger equation and experiments on real devices, is reinvestigated theoretically by…
We present a combined density-functional theory and dynamical mean-field theory (DFT+DMFT) study of the full structural phase space of rutile-based vanadium dioxide (VO$_2$), including also the less studied M2 and T phases, using an…
As a new approach to efficiently describe correlation effects in the relativistic quantum world we propose to consider reduced density matrix functional theory, where the key quantity is the first-order reduced density matrix (1-RDM). In…
Using the recently developed N-th order muffin-tin orbital-based downfolding technique in combination with the Dynamical Mean Field theory, we investigate the electronic properties of the much discussed Mott insulator TiOCl in the…
We propose and work out a reduced density matrix functional theory (RDMFT) for calculating energies of eigenstates of interacting many-electron systems beyond the ground state. Various obstacles which historically have doomed such an…
We present evidence that the metal-insulator transition (MIT) in a tensile strained NdNiO3 (NNO) film is facilitated by a redistribution of electronic density and neither requires Ni charge disproportionation nor symmetry change [1, 2].…
We propose a novel scheme to bring reduced density matrix functional theory (RDMFT) into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately…
We present theoretical models, in one and two space dimensions, that exhibit Mott insulating ground states at fractional occupations without any symmetry breaking. The Hamiltonians of these models are non-local in configuration space, but…