相关论文: Incorporating static intersite correlation effects…

Vanadium dioxide (VO2) exhibits an insulator-to-metal transition accompanied by a structural transition near room temperature. This transition can be triggered by an ultrafast laser pulse. Exotic transient states, such as a metallic state…

We investigate the electronic structure of the epitaxial VO$_2$ films in the rutile phase using the density functional theory combined with the slave spin method (DFT+SS). In DFT-SS, the multiorbital Hubbard interactions are added to a…

Motivated by recent experiments realizing correlated phenomena and superconductivity in 2D van der Waals devices, we consider the general problem of whether correlation effects may be enhanced by modifying band structure while keeping a…

In the present work, we have tried to investigate the importance of electronic correlation on transport properties and phononic states of Vanadium (V). The temperature-dependent electrical resistivity ($\rho$) and electronic part of thermal…

We address the long-standing question of the nature of oxygen vacancies in strontium titanate, using a combination of density functional theory and dynamical mean-field theory (DFT+DMFT) to investigate in particular the effect of…

For sparse materials like graphitic systems and carbon nanotubes the standard density functional theory (DFT) faces significant problems because it cannot accurately describe the van der Waals interactions that are essential to the…

The vanadates VO$_2$ and V$_2$O$_3$ are prototypical examples of strongly correlated materials that exhibit a metal-insulator transition. While the phase transitions in these materials have been studied extensively, there is a limited…

The electronic properties of paramagnetic V_2O_3 are investigated by the ab-initio computational scheme LDA+DMFT(QMC). This approach merges the local density approximation (LDA) with dynamical mean-field theory (DMFT) and uses numerically…

We report a detailed electronic structure calculation for Vanadium (V) using DFT, DFT+$U$, $G_0W_0$, $GW_0$ and DFT+DMFT methods. The calculated values of $W$, $U$ and $J$ by cRPA method are $\sim$1.1, $\sim$3.4 and $\sim$0.52 eV,…

The description of the molecular solid phase of O$_2$, especially its ground-state antiferromagnetic insulating phase, is known to be quite unsatisfactory within the conventional local and semilocal density functional approximations used in…

Vanadium dioxide is a correlated electron system that features a metal-insulator phase transition (MIT) above room temperature and is of interest in high speed switching devices. Here, we integrate VO2 into two-terminal coplanar waveguides…

Halide perovskites (HPs) are widely viewed as promising photovoltaic and light-emitting materials for their suitable band gaps in the visible spectrum. Density functional theory (DFT) calculations employing (semi)local exchange-correlation…

The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…

We explore the electronic and magnetic properties of NH$_4^+$-intercalated vanadium pentoxide (NH$_4^+$-V$_2$O$_5$), a material that has been identified as a promising cathode for aqueous zinc-ion batteries. Density Functional Theory (DFT)…

We present the basic properties of a new physical system: an individual V2+ ion embedded into an individual quantum dot. The system is realized utilizing molecular beam epitaxy and it is observed using a low-temperature…

The metal-insulator transition (MIT) in vanadium dioxide (VO2) has the potential to lead to a number of disruptive technologies, including ultra-fast data storage, optical switches, and transistors which move beyond the limitations of…

We report a first-principles study on the geometric, electronic and magnetic properties of V-doped anatase TiO$_{2}$. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti$_{1-x}$V$_{x}$O$_{2}$ (x=6.25 and…

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…

Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials Li$_x$Mn$_2$O$_4$…

Vanadium dioxide (VO$_2$) exhibits hysteresis in resistance while undergoing a thermally driven insulator-metal transition (IMT). Understanding the nonequilibrium effects in resistance is of great interest, as VO$_2$ is a strong candidate…