相关论文: Incorporating static intersite correlation effects…

Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly…

Direct imaging and quantification of actuation in nanostructures that undergo structural phase transitions could advance our understanding of collective phenomena in the solid state. Here, we demonstrate visualization of structural phase…

To explore the driving mechanisms of the metal-insulator transition (MIT) and the structural transition in VO2, we have investigated phonon dispersions of rutile VO2 (R-VO2) in the DFT and the DFT+U (U : Coulomb correlation) band…

One route to create tunable metamaterials is through integration with "on-demand" dynamic quantum materials, such as vanadium dioxide (VO2). This enables new modalities to create high performance devices for historically challenging…

The dispersive interaction between nanotubes is investigated through ab initio theory calculations and in an analytical approximation. A van der Waals density functional (vdW-DF) [Phys. Rev. Lett. 92, 246401 (2004)] is used to determine and…

We formulate the on-site occupation dependent exchange correlation energy and effective potential of hybrid functionals for localized states and connect them to the on-site correction term of the DFT+U method. Our derivation provides a…

Vanadium dioxide is of broad interest as a spin-1/2 electron system that realizes a metal-insulator transition near room temperature, due to a combination of strongly correlated and itinerant electron physics. Here, resonant inelastic X-ray…

We apply density functional theory and the augmented spherical wave method to analyze the electronic structure of V2O3 in the vicinity of an interface to Al2O3. The interface is modeled by a heterostructure setup of alternating vanadate and…

We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…

The dynamical mean-field theory (DMFT) combined with the fluctuation exchange (FLEX) method, namely FLEX+DMFT, is an approach for correlated electron systems to incorporate both local and non-local long-range correlations in a…

Interfacial adhesion between graphene and a SiO2 substrate is studied by density functional theory (DFT) with dispersion corrections. The results demonstrate the van der Waals (vdW) interaction as the predominate mechanism for the…

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 present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…

New electrode materials for alkaline-ion batteries are a timely topic. Among many promising candidates, V2O5 is one of the most interesting cathode materials. While having very high theoretical capacity, in practice, its performance is…

In this work we present a comparative investigation of the electronic structures of NbO$_2$ and VO$_2$ obtained within the combination of density functional theory and cluster-dynamical mean field theory calculations. We investigate the…

Vanadium dioxide (VO2) exhibits a hysteretic insulator-to-metal transition near room temperature, forming the foundation for various forms of resistive switching devices. Usually, these are realized in the form of two-terminal bridge-like…

We present a detailed account of the physics of Vanadium sesquioxide (${\rm V_2O_3}$), a benchmark system for studying correlation induced metal-insulator transition(s). Based on a detailed perusal of a wide range of experimental data, we…

Rare-earth trihydrides ($R$H$_3$) exhibit intriguing coupled electronic and structural properties as a function of doping, hydrogen vacancies, and thermodynamic conditions. Theoretical studies of these materials typically rely on density…

We have studied electrical switching with S-shaped I-V characteristics in two-terminal MOM devices based on vanadium dioxide thin films. The switching effect is associated with the metal-insulator phase transition. Relaxation oscillations…

The accuracy of charge-transfer excitation energies, solvatochromic shifts and other environmental effects calculated via various density embedding techniques depend critically on the approximations employed for the non-additive…