相关论文: Symmetry-Breaking Polymorphous Descriptions for Co…
Semiconductor surfaces with narrow surface bands provide unique playgrounds to search for Mott-insulating state. Recently, a combined experimental and theoretical study [Phys. Rev. Lett. 114, 247602 (2015)] of the two-dimensional (2D) Sn…
A self-consistent scheme for the calculations of the interacting groundstate and the near bandgap optical spectra of mono- and multilayer transition-metal-dichalcogenide systems is presented. The approach combines a dielectric model for the…
Broken inversion symmetry at the surfaces of centrosymmetric collinear antiferromagnets lifts combined inversion and time-reversal symmetry ($PT$) and can, in principle, enable nonrelativistic d-wave spin splitting, termed surface…
VO2 is renowned for its electric transition from an insulating monoclinic (M1) phase characterized by V-V dimerized structures, to a metallic rutile (R) phase above 340 Kelvin. This transition is accompanied by a magnetic change: the M1…
Topological flat bands in two-dimensional (2D) moir\'e materials have emerged as promising platforms for exploring the interplay between topology and correlation effects. However, realistic calculations of moir\'e band topology using…
We formulate a rigorous method for calculating a nonadiabatic (frequency-dependent) exchange-correlation (XC) kernel required for correct description of both equilibrium and nonequilibrium properties of strongly correlated systems within…
Many-body effects in condensed matter yield novel quantum states when the electronic density of states is enhanced. A vivid example is flat bands, which suppress kinetic energy and let interactions dominate, when they are filled with an…
A density functional theory (DFT) approach to computing transition metal oxide heat of formation without adjustable parameters is presented. Different degrees of $d$-electron localization in oxides are treated within the DFT+$U$ approach…
We show that the Mott transition can be realized in a holographic model of a fermion with bulk mass, $m$, and a dipole interaction of coupling strength $p$. The phase diagram contains gapless, pseudo-gap and gapped phases and the first one…
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…
In bilayers of semiconducting transition metal dichalcogenides, the twist angle between layers can be used to introduce a highly regular periodic potential modulation on a length scale that is large compared to the unit cell. In such…
There has been a long-standing debate on the coexistence between itinerant electrons and localized spins in the PdCrO$_2$ delafossite. By means of the charge self-consistent combination of density functional theory and dynamical mean-field…
In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…
We present a framework to characterize Mott insulating phases within the interacting one-body picture, focusing on the Hubbard diamond chain featuring both Hubbard interactions and spin-orbit coupling simulated within cellular dynamical…
Exfoliated magnetic 2D materials enable versatile tuning of magnetization, e.g., by gating or providing proximity-induced exchange interaction. However, their electronic band structure after exfoliation has not been probed, most likely due…
The search for materials with novel and unusual electronic properties is at the heart of condensed matter physics as well as the basis to develop conceptual new technologies. In this context, the correlated honeycomb transition metal oxides…
Providing highly simplified models of strongly correlated electronic systems that challenge {\it ab initio} calculations can serve as a valuable testing ground to improve these methods. In this study, we present a comprehensive study of the…
We investigate a photoinduced insulator-metal transition in the Falicov-Kimball model with the dynamical mean-field theory (DMFT) extended to nonequilibrium systems in periodic modulations in time. When the photon energy of the pump light…
The electronic structure at the interface between a topological band insulator and a Mott insulator is studied within layer dynamical mean field theory. To represent the bulk phases of these systems, we use the generalized…
Using resonant x-ray diffraction, we observe an easy c-axis collinear antiferromagnetic structure for the bilayer Sr$_3$Ir$_2$O$_7$, a significant contrast to the single layer Sr$_2$IrO$_4$ with in-plane canted moments. Based on a…