相关论文: Effects of strain on the electronic structure of V…
We present a systematic density-functional theory study of the effects of strain on the structural and electronic properties in vanadium dioxide (VO$_2$), with particular emphasis on its effect on the relative stability of the metallic…
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…
We present a combined density-functional theory and dynamical mean-field theory (DFT+DMFT) study of the full structural phase space of rutile-based vanadium dioxide (VO$_2$), including also the less studied M2 and T phases, using an…
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…
In the field of 2D materials, transition metal dichalcogenides (TMDs) are gaining attention for electronic applications. Our study delves into the H-phase monolayer VS$_2$ of the TMD family, analyzing its electronic structure and how strain…
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 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…
Strain engineering vanadium dioxide thin films is one way to alter this material's characteristic first order transition from semiconductor to metal. In this study we extend the exploitable strain regime by utilizing the very large lattice…
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 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 investigate far-infrared properties of strain engineered vanadium dioxide nanosheets through epitaxial growth on a (100)R TiO2 substrate. The nanosheets exhibit large uniaxial strain leading to highly uniform and oriented cracks along…
The metal-insulator transition (MIT) observed in vanadium dioxide (VO2) has been a topic of great research interest for past decades, with the underlying physics yet not fully understood due to the complex electron interactions and…
New calculations for vanadium dioxide, one of the most controversely discussed materials for decades, reveal that band theory as based on density functional theory is well capable of correctly describing the electronic and magnetic…
We present a density-functional theory (DFT) study of the structural, electronic, and chemical bonding behaviour in germanium (Ge)-doped vanadium dioxide (VO$_2$). Our motivation is to explain the reported increase of the metal-insulator…
The metal insulator transition (MIT) in VO2 has been an important topic for recent years. It has been generally agreed that the mechanism of the MIT in bulk VO2 is considered to be a collaborative Mott-Peierls transition, however the effect…
We grew highly textured phase pure VO2 thin films on c-plane Al2O3 substrates with different oxygen partial pressure. X-ray absorption and photoemission spectroscopy confirm the identical valence state of vanadium ions despite the different…
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…
Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…
The effect of epitaxial strain on the structural and electronic properties of LaVO_3 is investigated through density functional theory (DFT) and dynamical mean field theory (DMFT). Two different growth orientations of the crystal are…
Vanadium dioxide (VO2) is a popular candidate for electronic and optical switching applications due to its well-known semiconductor-metal transition. Its study is notoriously challenging due to the interplay of long and short range elastic…