Related papers: Dynamic electronic correlation effects in NbO$_2$ …
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…
Results of first principles augmented spherical wave electronic structure calculations for niobium dioxide are presented. Both metallic rutile and insulating low-temperature NbO2, which crystallizes in a distorted rutile structure, are…
We explore the interplay of electron-electron correlations and surface effects in the prototypical correlated insulating material, NiO. In particular, we compute the electronic structure, magnetic properties, and surface energies of the…
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…
Vanadium dioxide, VO2, and its metal-insulator transition at T=340K continues to receive considerable interest. The question whether the physics of the insulating low-temperature phase is dominated by the Mott or the Peierls scenario, i.e.…
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…
We address the role of electronic correlations in different kinds of band insulators by using the two-orbital Hubbard model within the dynamical mean-field theory (DMFT). An intriguing finding is that electronic correlations turn a metal…
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…
Using a general analytical continuation scheme for cluster dynamical mean field calculations, we analyze real-frequency self-energies, momentum-resolved spectral functions, and one-particle excitations of the metallic and insulating phases…
We investigate the metal-to-insulator phase transition driven by the density-density electronic interaction in the quarter-filled model on a cubic lattice with two orbitals split by a crystal field. We show that a systematic consideration…
We studied the changes in the electronic structure of VO2 across the metal-insulator transition. The main technique was cluster model calculations with non-local screening channels. The calculation included a screening from a delocalized…
The debate about whether the insulating phases of vanadium dioxide (VO2) can be described by band theory or must be described by a theory of strong electron correlations remains unresolved even after decades of research. Energy-band…
VO2 features concomitant structural and metal-insulator transitions. This poses a challenge for understanding the underlying mechanism: is the transition triggered by a structural or by an electronic instability? The two scenarios are…
We present a systematic study of the electronic structure of several prototypical correlated transition-metal oxides: VO2, V2O3, Ti2O3, LaTiO3, and YTiO3. In all these materials, in the low-temperature insulating phases the local and…
We have investigated the charge dynamics of VO2 by optical reflectivity measurements. Optical conductivity clearly shows a metal-insulator transition. In the metallic phase, a broad Drude-like structure is observed. On the other hand, in…
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…
Co$_{1/3}$NbS$_2$ is the magnetic intercalate of 2H-NbS$_2$ where electronic itinerant and magnetic properties strongly influence each other throughout the phase diagram. Here we report the first angle-resolved photoelectron spectroscopy…
A theory of the metal-insulator transition in vanadium dioxide from the high-temperature rutile to the low- temperature monoclinic phase is proposed on the basis of cluster dynamical mean field theory, in conjunction with the density…
We present the first comprehensive broadband optical spectroscopy data on two insulating phases of vanadium dioxide (VO2): monoclinic M2 and triclinic. The main result of our work is that the energy gap and the electronic structure are…
We studied the changes in the electronic structure of VO2 across the metal-insulator transition. The main technique was cluster model calculations with non-local screening channels. The calculation included a screening from a coherent state…