相关论文: Oxygen vacancies in vanadium dioxide: A DFT$+V$ st…

Using first-principles density functional theory (DFT), we studied the issue of water incorporation in iron bearing wadsleyite (Mg$_2$SiO$_4$)mineral at transition zone pressures and temperature under varying conditions of vacancy…

The layered transition metal dichalcogenide vanadium disulfide (VS$_2$), which nominally has one electron in the $3d$ shell, is potent for strong correlation physics and is possibly another realization of an effective one-band model beyond…

Precise control of the chemical valence or oxidation state of vanadium in vanadium oxide thin films is highly desirable for not only fundamental research, but also technological applications that utilize the subtle change in the physical…

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…

With the rise of two-dimensional (2D) materials, unique properties that are completely distinct from bulk counterparts continue to emerge at low-dimensional scales, presenting numerous opportunities and challenges. It also provides a new…

Vanadium pentoxide (V2O5), the most stable member of vanadium oxide family, exhibits interesting semiconductor to metal transition in the temperature range of 530-560 K. The metallic behavior originates because of the reduction of V2O5…

The consideration of oxygen vacancies influence on the relaxors with perovskite structure was considered in the framework of Landau-Ginzburg-Devonshire phenomenological theory. The theory applicability for relaxors is based on the existence…

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 use apertureless scattering near-field optical microscopy (SNOM) to investigate the nanoscale optical response of vanadium dioxide (VO2) thin films through a temperature-induced insulator-to-metal transition (IMT). We compare images of…

Correlated band theory is employed to investigate the magnetic and electronic properties of different arrangements of oxygen di- and tri-vacancy clusters in SrTiO$_3$. Hole and electron doping of oxygen deficient SrTiO$_3$ yields various…

The addition of electron donors to the vacant A site of defect-perovskite structure tungsten trioxide causes a series of structural and chemical phase transitions; for instance, in the well-known case of the sodium tungsten bronzes…

Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…

Oxygen vacancies can be of utmost importance for improving or deteriorating physical properties of oxide materials. Here, we studied from first-principles the electronic and magnetic properties of oxygen vacancies in the double perovskite…

Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…

Since recently, some interests appeared in TiO as a thin film coating material due to its promising physical properties. Moreover, because of the existence of intrinsic vacancies, TiO demonstrates memristive properties. To use these…

It is believed that the density functional theory (DFT) describes most elements with s, p and d orbitals very well, except some materials that having strongly localized and correlated valence electrons. In this work, we find that the widely…

Metal-oxide-metal devices based on amorphous VOx are shown to exhibit one of two distinct negative differential resistance (NDR) characteristics depending on the maximum current employed for electroforming. For low compliance currents they…

The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation for this phenomenon. Theoretical band alignment studies,…

Hydrogen-vacancy interactions play an important role in governing hydrogen transport and embrittlement in body-centered cubic (BCC) metals. In this study, a multiscale approach combining density functional theory (DFT) and kinetic Monte…

The insulator-to-metal transition (IMT) in vanadium dioxide (VO2) can enable a variety of optics applications, including switching and modulation, optical limiting, and tuning of optical resonators. Despite the widespread interest in…