Related papers: Gating-Induced Mott Transition in NiS$_2$
We utilize a glass-like structural transition in order to induce a Mott metal-insulator transition in the quasi-two-dimensional organic charge-transfer salt $\kappa$-(BEDT-TTF)$_2$Cu[N(CN)$_2$]Br. In this material, the terminal ethylene…
Recent neutron scattering experiments on V2O3 show that the magnetic fluctuations on the metallic side of the antiferromagnetic metal-insulator transition are not related to the spin structure of the insulator, but rather to the…
The metal-insulator transition (MIT) in paramagnetic VO2 is studied within LDA+DMFT(IPT), which merges the local density approximation (LDA) with dynamical mean field theory (DMFT). With a fixed value of the Coulomb U=5.0eV, we show how the…
The metal-insulator transition and the problem of d-electron delocalization are investigated in the pyrite system NiS_{2-x}Se_x under pressure using density functional theory (DFT). We test several approximations, including the generalized…
Electron-electron interactions in materials lead to exotic many-body quantum phenomena including Mott metal-insulator transitions (MITs), magnetism, quantum spin liquids, and superconductivity. These phases depend on electronic band…
Combining density functional theory (DFT) and embedded dynamical mean-field theory (DMFT) methods, we study the metal-insulator transition in $R_2$Ir$_2$O$_7$ ($R$=Y, Eu, Sm, Nd, Pr, and Bi) and the topological nature of the insulating…
High-resolution angle-resolved photoemission (ARPES) data show that a metal-insulator Mott transition occurs at the surface of the quasi-two dimensional compound TaSe$_2$. The transition is driven by the narrowing of the Ta $5d$ band…
The electrical control of a material's conductivity is at the heart of modern electronics. Conventionally, this control is achieved by tuning the density of mobile charge carriers. A completely different approach is possible in Mott…
We study structurally-triggered metal-insulator transition in CaCu$_3$Fe$_4$O$_{12}$ by means of local density approximation (LDA) +$U$ and LDA+dynamical mean-field theory (DMFT). The ferrimagnetic insulating phase is essentially the same…
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 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…
The ability to tune material properties using gate electric field is at the heart of modern electronic technology. It is also a driving force behind recent advances in two-dimensional systems, such as gate-electric-field induced…
Twisted transition metal dichalcogenides are a new platform for realizing strongly correlated physics with high tunability. Recent transport experiments [A. Ghiotto et al. Nature 597, 345 (2021)] have reported the bandwidth-driven evolution…
Metal-insulator transitions involve a mix of charge, spin, and structural degrees of freedom, and when strongly-correlated, can underlay the emergence of exotic quantum states. Mott insulators induced by the opening of a Coulomb gap are an…
The electrostatic gating effects on molecular transistors are investigated using the density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) method. When molecular energy levels are away from the Fermi…
Insulator-to-metal transition in Ca$_{2}$RuO$_{4}$ has drawn keen attention because of its sensitivity to various stimulation and its potential controllability. Here, we report a direct observation of Fermi surface, which emerges upon…
Transport and magnetic properties have been systematically investigated for SmMnAsO_{1-x} with controlled electron-doping. As the electron band-filling is increased with the increase of oxygen deficiency (x), the resistivity monotonically…
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…
We investigate the influence of an unoccupied band on the transport properties of a strongly correlated electron system. For that purpose, additional orbitals are coupled to a Hubbard model via hybridization. The filling is one electron per…
The last few decades has seen the rapid growth of interest in the bulk perovskite-type transition metal oxides SrVO$_3$ and SrTiO$_3$. The electronic configuration of these perovskites differs by one electron associated to the transition…