Related papers: Towards a unified first-principles-based descripti…
We present a combined density-functional theory and single-site dynamical mean-field theory (DMFT) study of vanadium dioxide (VO$_2$) using an unconventional set of bond-centered orbitals as the basis of the correlated subspace. VO$_2$ is a…
We present a theoretical investigation of the electronic structure of rutile (metallic) and M$_1$ and M$_2$ monoclinic (insulating) phases of VO$_2$ employing a fully self-consistent combination of density functional theory and embedded…
The results of first principles electronic structure calculations for the metallic rutile and the insulating monoclinic M1 phase of vanadium dioxide are presented. In addition, the insulating M2 phase is investigated for the first time. The…
We provide insights into the atomistic details of the ultrafast spatially-resolved breakdown of the insulating M1 phase in bulk VO2 employing an ab initio technique based on time-dependent density-functional theory and dynamical mean-field…
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…
We analyze the effects on the structural and electronic properties of vanadium dioxide (VO$_2$) of adding an empirical inter-atomic potential within the density-functional theory$+V$ (DFT$+V$) framework. We use the DFT$+V$ machinery founded…
We present a density-functional theory study of the effects of oxygen vacancies on the structural and electronic properties of vanadium dioxide (VO$_2$). Our motivation is the reported suppression of the metal-insulator transition by oxygen…
We present a Density Functional Theory (DFT) study of the structural and electronic properties of bare rutile VO$_{2}$(110) surfaces and its oxygen-rich terminations. We discuss the performance of various DFT functionals, including PBE,…
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…
The metal-insulator transition (MIT) in vanadium dioxide VO$_2$ due to V-V dimerization has been extensively discussed for decades. While it is widely acknowledged that electron correlations, Peierls instabilities, and molecular orbital…
The metal-insulator transition (MIT) in paramagnetic VO2 is studied within LDA+DMFT(IPT), which merges the local density approximation (LDA) with dynamical mean field theory (DMFT). With a fixed value of the Coulomb U=5.0eV, we show how the…
Vanadium dioxide undergoes a first order metal-insulator transition at 340 K. In this work, we develop and carry out state of the art linear scaling DFT calculations refined with non-local dynamical mean-field theory. We identify a complex…
We investigate the interplay of spin-orbit coupling, electronic correlations, and lattice distortions in the $5d^1$ double perovskite Ba$_2$MgReO$_6$. Combining density-functional theory (DFT) and dynamical mean-field theory (DMFT), we…
We present cluster-DMFT (CTQMC) calculations based on a downfolded tight-binding model in order to study the electronic structure of vanadium dioxide (VO_2) both in the low-temperature (M_1) and high-temperature (rutile) phases. Motivated…
The temperature-induced structural and electronic transformation in VO$_2$ between the monoclinic M1 and tetragonal rutile phases was studied by means of \textit{ab initio} molecular dynamics, based on density functional theory with Hubbard…
The insulator-to-metal transition (IMT) in vanadium dioxide (VO2) has garnered extensive attention for its potential applications in ultrafast switches, neuronal network architectures, and storage technologies. However, a significant…
We present the results of a density functional theory (DFT) investigation of the surfaces of rutile-like vanadium dioxide, VO2(R). We calculate the surface energies of low Miller index planes, and find that the most stable surface…
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 (MIT) of VO2 is discussed with particular emphasis on the structural instability of the rutile compounds toward dimerization. Ti substitution experiments reveal that the MIT is robust up to 20% Ti…
Using an \textit{ab initio} approach based on the GW approximation which includes strong local \textbf{k}-space correlations, the Metal-Insulator Transition of M$_2$ vanadium dioxide is broken down into its component parts and investigated.…