相关论文: Structural and electronic transformations in TiO2 …
Ferroelectric charged domain walls are known for their high electrical conductivity, making them promising candidates for applications in modern electronics. A remarkably high conductivity and nominal charge density has been found in the…
Whether the flash state in electrically driven solids involves non-equilibrium defect production or is accounted for by Joule heating alone has been debated since 2010. Using positron annihilation spectroscopy on copper, we observe a fully…
Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…
We show that Joule heating causes current-controlled negative differential resistance (CC-NDR) in TiO2 by constructing an analytical model of the voltage-current V(I) characteristic based on polaronic transport for Ohm's Law and Newton's…
The dynamics of an F--center created by an oxygen vacancy on the $\mathrm{TiO_{2}(110)}$ rutile surface has been investigated using {\it ab initio} molecular dynamics. These simulations uncover a truly complex, time-dependent behavior of…
Advances in material fabrication techniques and growth methods have opened up a new chapter for twistronics, in the form of twisted freestanding three-dimensional material membranes. Through first-principles calculations based on density…
The formation energies of the oxygen vacancy and titanium interstitial in rutile TiO2 were calculated by the screened exchange (sX) hybrid density functional method, which gives a band gap of 3.1 eV, close to the experimental value. The O…
Numerous different crystal structures of Ta2O5 are reported in literature. Although experimentally and computationally obtained lattice parameters and mechanical properties are in excellent agreement there is a pronounced deviation when it…
The discovery of superconductivity in La3Ni2O7 has attracted significant research interest in the field of nickelate superconductors. Despite extensive studies on pristine La3Ni2O7, the impact of oxygen vacancies (VO), a common type of…
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…
The transition from insulator to conductor can be achieved in some materials but requires modification of both the arrangement of atoms and their electronic configurations. This is often achieved by doping. Here we reveal a mechanism the…
Photocatalytic water splitting represents a pivotal pathway for converting solar energy into chemical energy, with the core challenge lying in the design and optimization of photocatalysts [1] . TiO2, as a quintessential photocatalytic…
The ferroelectric trends of rutile (TiO$_2$) in bulk and at the (110) surface are investigated by means of ab initio density functional theory. We discuss the underlying mechanism of the incipient ferroelectric behavior of rutile in terms…
The 3d electronic structure and phase transition in pure and Cr doped V2O3 are theoretically investigated in relation to the 3d spin-orbit interaction and lattice distortion. A model consisting of the nearest-neighbor V ion pair with full…
A synchrotron x-ray diffraction study of the crystallographic structure of PrO2 in the Jahn-Teller distorted phase is reported. The distortion of the oxygen sublattice, which was previously ambiguous, is shown to be a chiral structure in…
Restructuring of rutile TiO$_{2}$ under electron beam irradiation driven by radiolysis was observed and analyzed using a combination of atomic-resolution imaging and electron energy loss spectroscopy (EELS) in scanning transmission electron…
We investigate the resistive switching behaviour of $\mathrm{VO_2}$ microbridges under current bias as a function of temperature and thermal coupling with the heat bath. Upon increasing the electrical current bias, the formation of the…
We utilized high-energy-resolution resonant inelastic X-ray scattering (RIXS) at both the Ta and Ni $L_3$-edges to map out element-specific particle-hole excitations in Ta$_2$NiSe$_5$ across the phase transition. Our results reveal a…
We have performed extensive ab initio calculations to investigate phonon dynamics and their possible role in superconductivity in BaFe2As2 and related systems. The calculations are compared to inelastic neutron scattering data that offer…
The mechanism responsible for the extraordinary interface conductivity of LaAlO$_{3}$ on SrTiO$_{3}$ and its insulator-metal transition remains controversial. Here, using density functional theory calculations, we establish a comprehensive…