相关论文: Symmetry-Breaking Polymorphous Descriptions for Co…

Ordinary band structure calculations of quantum materials often incorrectly predicted metallic, instead of insulating electronic structure, motivating Mott-Hubbard strong electron correlation as a gapping mechanism. More recently, allowing…

We examine the phase diagram of the extended Hubbard model on a square lattice, for both attractive and repulsive nearest-neighbor interactions, using CDMFT+HFD, a combination of Cluster Dynamical Mean Field theory (CDMFT) and a…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

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…

Metal-insulator transition materials such as NbO2 have generated much excitement in recent years for their potential applications in computing and sensing. NbO2 has generated considerable debate over the nature of the phase transition, and…

We present a new approach based on the static density functional theory (DFT) to describe paramagentic MnO, which is a representative paramagnetic Mott insulator. We appended the spin noncollinearity and the canonical ensemble to the…

The concept of electronic correlations plays an important role in modern condensed matter physics. It refers to interaction effects which cannot be explained within a static mean-field picture as provided by Hartree-Fock theory. Electronic…

The nearly free electron metal next to a localized Mott insulating state has been recently proposed as a way to probe Kondo lattice physics and to gain insight into how the two extremes of localized and delocalized electron states interact…

Dynamical mean-field theory (DMFT) has been employed in conjunction with density functional theory (DFT+DMFT) to investigate the metal-insulator transition (MIT) of strongly correlated $3d$ electrons due to quantum confinement. We shed new…

Reports of metallic behavior in two-dimensional (2D) systems such as high mobility metal-oxide field effect transistors, insulating oxide interfaces, graphene, and MoS2 have challenged the well-known prediction of Abrahams, et al. that all…

The iterative perturbation theory of the dynamical mean field theory is generalized to arbitrary electron occupation in case of multi-orbital Hubbard bands. We present numerical results of doubly degenerate Eg bands in a simple cubic…

The interplay between band and atomic aspects in materials with co-existing wide-band and flat-band states, or wide-band and effectively dispersionless electronic states is increasingly expected to lead to novel behavior. Using dynamical…

We report on optical properties of various polymorphs of hafnia predicted within the framework of density functional theory. The full potential linearised augmented plane wave method was employed together with the Tran-Blaha modified…

Dynamical mean-field theory (DMFT) is a non-perturbative technique for the investigation of correlated electron systems. Its combination with the local density approximation (LDA) has recently led to a material-specific computational scheme…

Simulations are carried out based on the dynamical mean-field theory (DMFT) in order to investigate the properties of correlated thin films for various values of the chemical potential, temperature, interaction strength, and applied…

Density of states, dynamic (optical) conductivity and phase diagram of paramagnetic two-dimensional Anderson-Hubbard model with strong correlations and disorder are analyzed within the generalized dynamical mean-field theory (DMFT+Sigma…

We explore the phase diagram of the Mott metal-insulator transition (MIT), focusing on the effects of particle-hole asymmetry (PHA) in the single-band Hubbard model. Our dynamical mean-field theory (DMFT) study reveals that the introduction…

The density driven Mott transition is studied by means of Dynamical Mean-Field Theory in the Hubbard-Holstein model, where the Hubbard term leading to the Mott transition is supplemented by an electron-phonon (e-ph) term. We show that an…

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…

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…