The past few years has brought renewed focus on the physics behind the class of materials characterized by long-range interactions and wide regions of low electron density, sparse matter. There is now much work on developing the appropriate algorithms and codes able to correctly describe this class of materials within a parameter-free quantum physical description. In particular, van der Waals (vdW) forces play a major role in building up material cohesion in sparse matter. This work presents an application to the vanadium pentoxide (V2O5) bulk structure of two versions of the vdW-DF method, a first-principles procedure for the inclusion of vdW interactions in the context of density functional theory (DFT). In addition to showing improvement compared to traditional semilocal calculations of DFT, we discuss the choice of various exchange functionals and point out issues that may arise when treating systems with large amounts of vacuum.
We present the results on excimer laser modification and patterning of amorphous vanadium pentoxide films. Wet positive resist-type and Ar ion-beam negative resist-type etching techniques were employed to develop UV-modified films. V2O5 films were found to possess sufficient resistivity compared to standard electronic materials thus to be promising masks for sub-micron lithog-raphy
Sparse matter is characterized by regions with low electron density and its understanding calls for methods to accurately calculate both the van der Waals (vdW) interactions and other bonding. Here we present a first-principles density functional theory (DFT) study of a layered oxide (V2O5) bulk structure which shows charge voids in between the layers and we highlight the role of the vdW forces in building up material cohesion. The result of previous first-principles studies involving semilocal approximations to the exchange-correlation functional in DFT gave results in good agreement with exp…
Effect of doping with H and W on the properties of V2O5 and VO2 derived from V2O5 gel has been studied. It is shown that the treatment of V2O5 in low-temperature RF hydrogen plasma for 1 to 10 min. leads to either hydration of vanadium pentoxide or its reduction (depending on the treatment conditions) to lower vanadium oxides. For some samples, which are subject to plasma treatment in the discharge active zone, a non-ordinary temperature dependence of resistance, with a maxi-mum at T ~ 100 K, is observed. For W-doped VO2 films, it is shown that substitution of V4+ with W6+ results in a decreas…
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 through oxygen vacancies. In the present report, V2O5 nanorods in the orthorhombic phase with crystal orientation of (001) are grown using vapor transport process. Among three nonequivalent oxygen atoms in a VO5 pyramidal formula unit in V2O5 structure, the role of terminal vanadyl oxygen (OI) in the formation of metallic phase above the transition temperature i…
Two-dimensional (2D) Van der Waals ferromagnets carry the promise of ultimately miniature spintronics and information storage devices. Among the newly discovered 2D ferromagnets all inherit the magnetic ordering from their bulk ancestors. Here we report a new 2D ferromagnetic semiconductor at room temperature, 2H phase vanadium diselenide (VSe2) which show ferromagnetic at 2D form only. This unique 2D ferromagnetic semiconductor manifests an enhanced magnetic ordering owing to structural anisotropy at 2D limit.
Vanadium dioxide undergoes a metal-insulator transition (MIT) from an insulating (monoclinic) to a metallic (tetragonal) phase close to room temperature, which makes it a promising functional material for many applications, e.g. as chemical sensors. Not much is known about its surface and interface properties, although these are critical in many of its applications. This work presents an atomic-scale investigation of the tetragonal rutile VO$_2$(110)$_\text{T}$ single-crystal surface and reports results obtained with scanning tunneling microscopy (STM), low-energy electron diffraction (LEED) a…
Monolayer VSe2, featuring both charge density wave and magnetism phenomena, represents a unique van der Waals magnet in the family of metallic two-dimensional transition-metal dichalcogenides (2D-TMDs). Herein, by means of in-situ microscopic and spectroscopic techniques, including scanning tunneling microscopy/spectroscopy, synchrotron X-ray and angle-resolved photoemission, and X-ray absorption, direct spectroscopic signatures are established, that identify the metallic 1T-phase and vanadium 3d1 electronic configuration in monolayer VSe2 grown on graphite by molecular-beam epitaxy. Element-s…
We present the structural and dynamical studies of layered vanadium pentaoxide (V2O5). The temperature dependent X-ray diffraction measurements reveal highly anisotropic and anomalous thermal expansion from 12 K to 853 K. The results do not show any evidence of structural phase transition or decomposition of α-V2O5, contrary to the previous transmission electron microscopy (TEM) and electron energy loss spectroscopy (EELS) experiments. The inelastic neutron scattering measurements performed up to 673 K corroborate the result of our X-ray diffraction measurements. The analysis of the experiment…
Most transition-metal trihalides are dimorphic. The representative chromium-based triad, CrCl3, CrBr3, CrI3, is characterized by the low-temperature phase adopting the trigonal BiI3 type while the structure of the high-temperature phase is monoclinic of AlCl3 type (C2/m). The structural transition between the two crystallographic phases is of the first-order type with large thermal hysteresis in CrCl3 and CrI3. We studied crystal structures and structural phase transitions of vanadium-based counterparts VCl3, VBr3, and VI3 by measuring specific heat, magnetization, and X-ray diffraction as fun…
We report epitaxial growth of vanadium diselenide (VSe$_2$) thin films in the octahedrally-coordinated (1T) structure on GaAs(111)B substrates by molecular beam epitaxy. Film thickness from a single monolayer (ML) up to 30 ML is demonstrated. Structural and chemical studies using by x-ray diffraction, transmission electron microscopy, scanning tunneling microscopy and x-ray photoelectron spectroscopy indicate high quality thin films. Further studies show that monolayer VSe$_2$ films on GaAs are not air-stable and are susceptible to oxidation within a matter of hours, which indicates that a pro…
Two-dimensional (2D) materials are promising candidates for next-generation electronic devices. In this regime, insulating 2D ferromagnets, which remain rare, are of special importance due to their potential for enabling new device architectures. Here we report the discovery of ferromagnetism in a layered van der Waals semiconductor, VI3, which is based on honeycomb vanadium layers separated by an iodine-iodine van der Waals gap. It has a BiI3-type structure (R-3, No.148) at room temperature, and our experimental evidence suggests that it may undergo a subtle structural phase transition at 78 …
The recent isolation of two-dimensional van der Waals magnetic materials has uncovered rich physics that often differs from the magnetic behaviour of their bulk counterparts. However, the microscopic details of fundamental processes such as the initial magnetization or domain reversal, which govern the magnetic hysteresis, remain largely unknown in the ultrathin limit. Here we employ a widefield nitrogen-vacancy (NV) microscope to directly image these processes in few-layer flakes of magnetic semiconductor vanadium triiodide (VI$_3$). We observe complete and abrupt switching of most flakes at …
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 employed exchange-correlation (xc) functionals, including LDA, GGA and meta-GGA, underestimate the shear modulus and phase stability of V and Nb greatly. The advanced hybrid functional that is usually better for correlated system, on the other hand, completely fails in these two simple metals. This striking failure is revealed due to the orbital localizatio…
Evolution of magnetism in single crystals of the van der Waals compound VI3 in external pressure up to 7.3 GPa studied by measuring magnetization and ac magnetic susceptibility is reported. Four magnetic phase transitions, at T1 = 54.5 K, T2 = 53 K, TC = 49.5 K, and TFM = 26 K, respectively have been observed at ambient pressure. The first two have been attributed to the onset of ferromagnetism in specific crystal-surface layers. The bulk ferromagnetism is characterized by the magnetic ordering transition at Curie temperature TC and the transition between two different ferromagnetic phases TFM…
