相关论文: Atomic Level Strain Induced by Static and Dynamic …
In tin dioxide nanostructures, oxygen vacancies (OVs) play an important role in their optical properties and thus regulation of both OV concentration and type via external strain is crucial to exploration of more applications.…
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…
A magnetite (Fe3O4) single crystal (111) surface has been studied at various oxygen-iron surface stoichiometries. The stoichiometry was modified by controlling the in-situ sample anneal conditions. We have found the conditions that lead to…
Strain relaxations of a p(1x2) ordered oxygen layer on W(110) are measured as a function of temperature across the disordering transition using low-energy electron diffraction. The measured strains approach values of 0.027 in the [1-10] and…
We report the enthalpy of oxygen vacancy formation in thin films of electron-doped SrTiO$_{3}$, under different degrees of epitaxial stress. We demonstrate that both compressive and tensile strain decrease this energy at a very similar…
Understanding the diffusion of oxygen vacancies in oxides under different external stimuli is crucial for the design of ion-based electronic devices, improve catalytic performance, etc. In this manuscript, using an external electric field…
A two dimensional amorphous material is modeled as an assembly of mesoscopic elemental pieces coupled together to form an elastically coherent structure. Plasticity is introduced as the existence of different minima in the energy landscape…
Atomic correlations in a simple liquid in steady-state flow under shear stress were studied by molecular dynamics simulation. The local atomic level strain was determined through the anisotropic pair-density function (PDF). The atomic level…
Strain can affect the morphology of a crystal surface, and cause modifications of its reconstruction even when weak, as in the case of mechanical bending. We carried out calculations of strain-dependent surface free energy and direct…
Heating a long-range ordered adsorbate phase beyond its stability temperature does not necessarily result in a disordered phase, it can also break up into heavily fluctuating ordered domains. Temporal and/or spatial averaging over these…
Strain engineering offers unique control to manipulate the electronic band structure of two-dimensional materials (2DMs) resulting in an effective and continuous tuning of the physical properties. Ad-hoc straining 2D materials has…
The analysis of the electronic surface properties of transition metal oxides being key materials for future nanoelectronics requires a direct characterization of the conductivity with highest spatial resolution. Using local conductivity…
Puzzling trends in surface stress were reported experimentally for Ni/W(110) as a function of Ni coverage. In order to explain this behavior, we have performed a density-functional-theory study of the surface stress and atomic structure of…
Oxygen vacancy formation energy is an important quantity for enabling fast oxygen diffusion and oxygen catalysis in technologies like solid oxide fuel cells. Both previous literature in various systems and our calculations in LaMnO3,…
A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…
We report on a combined scanning tunneling microscopy and density functional theory calculation study of the SrTiO3(110)-(4 x 1) surface. It is found that antiphase domains are formed along the [1-10]-oriented stripes on the surface. The…
Engineering strain critically affects the properties of materials and has extensive applications in semiconductors and quantum systems. However, the deployment of strain-engineered nanocatalysts faces challenges, particularly in maintaining…
Strain at surfaces and interfaces play an important role in the optical and electronic properties of materials. MeV ion-induced strain determination in single crystal silicon substrates and in Ag (nanoisland)/Si(111) at surface and…
SrTiO$_3$ (STO) is the substrate of choice to grow oxide thin-films and oxide heterojunctions, which can form quasi-two-dimensional electronic phases that exhibit a wealth of phenomena, and, thus, a workhorse in the emerging field of…
We investigate the effect of external stresses on structural and mechanical properties of a strained damaged thin layer by developing a continuum phase-field mesoscale model based on the introduction of an order parameter field, the defect…