Related papers: Spectrum for non-magnetic Mott insulators from pow…
We employ density functional theory plus dynamical mean field theory and identify the physical origin of why two layers of SrVO$_3$ on a SrTiO$_3$ substrate are insulating: the thin film geometry lifts the orbital degeneracy which in turn…
Transition metal oxides such as vanadium dioxide (VO$_2$), niobium dioxide (NbO$_2$), and titanium sesquioxide (Ti$_2$O$_3$) are known to undergo a temperature-dependent metal-insulator transition (MIT) in conjunction with a structural…
The metal-insulator transition in correlated electron systems, where electron states transform from itinerant to localized, has been one of the central themes of condensed matter physics for more than half a century. The persistence of this…
On demand current-driven insulator-to-metal transition (IMT) is pivotal for the next generation of energy-efficient and scalable microelectronics. IMT is a key phenomenon observed in various quantum materials, and it is enabled by the…
One-body reduced density-matrix functional (1RDMF) theory has yielded promising results for small systems such as molecules, but has not addressed quantum phase transitions such as the Mott transition. Here we explicitly execute the…
We investigate the metal-insulator Mott transition in a generalized version of the periodic Anderson model, in which a band of itinerant electrons is hybridrized with a narrow and strongly correlated band. Using dynamical mean-field theory,…
Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several…
The dynamical mean-field theory (DMFT) is employed to study the Mott transition in the semi-infinite Hubbard model at half-filling and zero temperature. We consider the low-index surfaces of the three-dimensional simple-cubic lattice and…
Mott insulators can be portrayed as "unsuccessful metals": systems in which a strong Coulomb repulsion prevents charge conduction notwithstanding the metal-like density of conduction electrons. The possibility to unlock such large density…
Oxygen vacancies are a common source of excess electrons in complex oxides. In Mott insulators these additional electrons can induce a metal-insulator transition (MIT), fundamentally altering the electronic properties of the system. Here we…
Metal-to-insulator transitions (MITs) are a dramatic manifestation of strong electron correlations in solids1. The insulating phase can often be suppressed by quantum tuning, i.e. varying a nonthermal parameter such as chemical composi-…
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…
We investigate the ability of mechanical and electronic density functional theory (DFT)-based embedding approaches to describe the solvent effects on nuclear magnetic resonance (NMR) shielding constants of the $^{95}$Mo nucleus in the…
Discovery of new transition metal compounds with large spin orbit coupling (SOC) coexisting with strong electron-electron correlation among the $d$ electrons is essential for understanding the physics that emerges from the interplay of…
Paramagnetic solutions of the ionic Hubbard model at half-filling in dimensions $D>2$ indicate that the band and the Mott insulator phases are separated by a metallic phase. We present zero-temperature dynamical mean-field theory solutions,…
Material scientists and condensed matter physicists have long been divided on the issue of choosing the conceptual framework for explaining why open-shell transition-metal oxides tend to be insulators, whereas otherwise successful theories…
Correlated electrons in a binary alloy $A_{x}B_{1-x}$ are investigated within the Hubbard model and dynamical mean--field theory (DMFT). The random energies $\epsilon_{i}$ have a bimodal probability distribution and an energy separation…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
Density functional theory provides the most widespread framework for the realistic description of the electronic structure of solids, but the description of strongly-correlated systems has remained so far elusive. Here we consider a…
The pressure-driven insulator-metal transition is a crucial topic in condensed matter physics. However, even for the prototypical strongly correlated system, NiO, the critical pressure for transition remains debated. In this work, we…