Related papers: Spectrum for non-magnetic Mott insulators from pow…
Light-manipulation of correlated electronic phases in solids offers the tantalizing prospect of realizing electronic devices operating at the ultrafast time-scale. In this context, the experimental realization of non-equilibrium transitions…
We present a theoretical investigation of the electronic structure of rutile (metallic) and M$_1$ and M$_2$ monoclinic (insulating) phases of VO$_2$ employing a fully self-consistent combination of density functional theory and embedded…
One of the early triumphs of quantum physics is the explanation why some materials are metallic whereas others are insulating. While a treatment based on single electron states correctly predicts the character of most materials this…
The first-order metal-insulator transition (MIT) in paramagnetic $V_{2}O_{3}$ is studied within the ab-initio scheme LDA+DMFT, which merges the local density approximation (LDA) with dynamical mean field theory (DMFT). With a fixed value of…
We present a computationally efficient method to obtain the spectral function of bulk systems in the framework of steady-state density functional theory (i-DFT) using an idealized Scanning Tunneling Microscope (STM) setup. We calculate the…
We study the non-equilibrium dynamics of a simple model for V2O3 that consists of a quarter-filled Hubbard model for two orbitals that are split by a weak crystal field. Peculiarities of this model are: (1) a Mott insulator whose gap…
Metal-insulator transitions in clean, crystalline solids can be driven by two distinct mechanisms. In a conventional insulator, the charge carrier concentration vanishes, when an energy gap separates filled and unfilled electronic states.…
The insulating ground state of the 5d transition metal oxide CaIrO3 has been classified as a Mott-type insulator. Based on a systematic density functional theory (DFT) study with local, semilocal, and hybrid exchange-correlation…
Frequency shifts and nuclear relaxations of 13C NMR of the metal-insulator alternating material, (Me-3,5-DIP)[Ni(dmit)2]2, are presented. The NMR absorption lines originating from metallic and insulating layers are well resolved, which…
The (SrTiO$_3$)$_m$/(SrVO$_3$)$_n$ $d^0-d^1$ multilayer system is studied with first principles methods through the observed insulator-to-metal transition with increasing thickness of the SrVO$_3$ layer. When correlation effects with…
The current theoretical and experimental situations are reviewed for low-dimensional insulating systems with a low magnetic transition temperature TM and pronounced short-range magnetic order above this temperature. Both the standard and…
Motivated by recent results of $N$th order muffin-tin orbital (NMTO) implementation of the density functional theory (DFT), we re-examine low-temperature ground-state properties of the anti-ferromagnetic insulating phase of vanadium…
We study metal-insulator transitions between Mott insulators and metals. The transition mechanism completely different from the original dynamical mean field theory (DMFT) emerges from a cluster extension of it. A consistent picture…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
The quasiparticle interferences (QPIs) of a Mott insulator are investigated using the $T$-matrix formalism implemented with the dynamical mean-field theory ($T$-DMFT). In Mott insulating state, because DMFT predicts a singularity in the…
Electronic properties of molecular conductors exhibiting antiferromagnetic (AFM) spin order and charge order (CO) owing to electron correlation are studied using first-principles density functional theory calculations. We investigate two…
Novel materials, which often exhibit surprising or even revolutionary physical properties, are necessary for critical advances in technologies. Simultaneous control of structural and physical properties via a small electrical current is of…
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…
We study a bandwidth controlled Mott metal-insulator transition (MIT) between a Fermi liquid metal and a quantum spin-liquid insulator at half-filling in three dimensions (3D). Using a slave rotor approach, and incorporating gauge field…
Negative differential resistance (NDR) behavior observed in several transition metal oxides is crucial for developing next-generation memory devices and neuromorphic computing systems. NbO2-based memristors exhibit two regions of NDR at…