Related papers: Band mixing effects in one-dimensional charge tran…
In order to clarify the physics of the crossover from a Peierls band insulator to a correlated Mott-Hubbard insulator, we analyze ground-state and spectral properties of the one-dimensional half-filled Holstein-Hubbard model using…
One-dimensional (1D) metallic mirror-twin boundaries (MTBs) in monolayer transition metal dichalcogenides (TMDCs) exhibit a periodic charge modulation and provide an ideal platform for exploring collective electron behavior in the confined…
Monolayers of transition metal dichalcogenides (TMDs) in the 2H structural phase have been recently classified as higher-order topological insulators (HOTI), protected by $C_3$ rotation symmetry. In addition, theoretical calculations show…
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…
Monolayer transition metal dichalcogenides $MX_2$ ($M$ = Mo,W and $X$ = Te, Se, S) in 1T' structure were predicted to be quantum spin Hall insulators based on first-principles calculations, which were quickly confirmed by multiple…
In this Letter we report the first LDA+DMFT (method combining Local Density Approximation with Dynamical Mean-Field Theory) results of magnetic and spectral properties calculation for paramagnetic phases of FeO at ambient and high pressures…
Using an \textit{ab initio} approach based on the GW approximation which includes strong local \textbf{k}-space correlations, the Metal-Insulator Transition of M$_2$ vanadium dioxide is broken down into its component parts and investigated.…
We investigate topological phase transitions driven by interaction and identify a novel topological Mott insulator state in one-dimensional fermionic optical superlattices through numerical density matrix renormalization group (DMRG)…
In transition-metal compounds, the transition-metal d electrons play an important role in their physical properties; however, the effects of the electron correlation between the ligand p electrons have not been clear yet. In this Letter,…
We investigate the Mott transitions in two-band Hubbard models with different bandwidths. Applying dynamical mean field theory, we discuss the stability of itinerant quasi-particle states in each band. We demonstrate that separate Mott…
Transition metal dichalcogenide (TMD) bilayers have recently emerged as a robust and tunable moir\'e system for studying and designing correlated electron physics. In this work, by combining large-scale first principle calculation and…
The paramagnetic phase of the one-band Hubbard model is studied at zero-temperature, within the framework of dynamical mean-field theory, and for general particle-hole asymmetry where a doping-induced Mott transition occurs. Our primary…
We theoretically investigate the magneto-optical (MO) properties of monolayer (ML) transition metal dichalcogenides (TMDs) in the presence of external electrical and quantizing magnetic fields and of the proximity-induced exchange…
Low-dimensional electron systems, as realized naturally in graphene or created artificially at the interfaces of heterostructures, exhibit a variety of fascinating quantum phenomena with great prospects for future applications. Once…
We study how the Mott metal-insulator transition (MIT) is influenced when we deal with electrons with different angular momenta. For lithium we found an essential effect when we include $p$-orbitals in the description of the Hilbert space.…
We address the nature of the Mott transition in the Hubbard model at half-filling using cluster Dynamical Mean Field Theory (DMFT). We compare cluster DMFT results with those of single site DMFT. We show that inclusion of the short range…
The spectral weight evolution of the low-dimensional Mott insulator TiOCl upon alkali-metal dosing has been studied by photoelectron spectroscopy. We observe a spectral weight transfer between the lower Hubbard band and an additional peak…
This paper reviews recent experimental and theoretical developments of the dynamic Jahn-Teller effect-driven phenomena in heavy transition metal-based spin-orbit Mott insulators. In cubic $4d/5d$ transition metal compounds, the spin,…
Density functional theory augmented with Hubbard-$U$ corrections (DFT+$U$) is currently one of the widely used methods for first-principles electronic structure modeling of insulating transition metal oxides (TMOs). Since $U$ is relatively…
The ionic Hubbard model is investigated at half filling at zero temperature. We apply the cellular dynamical mean-field theory to the one-dimensional ionic Hubbard model to compute local quantities such as double occupancy and staggered…