Related papers: Oxygen Vacancies at Dislocation Core Modulate Plas…
The intersection between dislocations and a Ag(111) surface has been studied using an interplay of scanning tunneling microscopy (STM) and molecular dynamics (MD). Whereas the STM provides atomically resolved information about the surface…
Divalent tin oxides have attracted considerable attention as novel p-type oxide semiconductors, which are essential for realizing future oxide electronic devices. Recently, p-type Sn2Nb2O7 and SnNb2O6 were developed; however, enhanced hole…
The interstitial oxygen centers in silicon and germanium are reconsidered and compared in an analysis based on the first-principles total-energy determination of the potential-energy surface of the centers, and a calculation of their…
Oxygen vacancies are increasingly recognized to play a role in phenomena observed at transition-metal oxide interfaces. Here we report a study of SrRuO3/La0.7Sr0.3MnO3 (SRO/LSMO) interfaces using a combination of quantitative…
Material properties depend sensitively on picometer scale atomic displacements introduced by local chemical fluctuations. Direct real-space, high spatial-resolution measurements of this compositional variation and corresponding distortion…
To develop a dislocation-based statistical continuum theory of crystal plasticity is a major challenge of materials science.During the last two decades such a theory has been developed for the time evolution of a system of parallel edge…
We report bulk-quality n-type SrTiO3 (n-SrTiO3) thin films fabricated by pulsed laser deposition, with electron mobility as high as 6600 cm2 V-1 s-1 at 2 K and carrier density as low as 2.0 x 10^18cm-3 (~ 0.02 at. %), far exceeding previous…
The kinetics of dislocations is studied with computer simulation at loadings of different intensity. It is established that the dislocations have a few different structural states. The dislocations "with the micropore" play important role…
It is generally assumed that oxygen potential in a thin oxide electrolyte follows a linear distribution between electrodes. Jacobsen and Mogensen have shown, however, that this is not the case for thin zirconia membranes in solid oxide…
We investigate the effect of oxygen vacancies and hydrogen dopants at the surface and inside slabs of LaAlO3, SrTiO3, and LaAlO3/SrTiO3 heterostructures on the electronic properties by means of electronic structure calculations as based on…
Basal slip acts as a secondary deformation mode in hexagonal close-packed titanium and becomes one of the primary mechanisms in titanium alloyed with simple metals. As these solute elements also lead to a pronounced reduction of the energy…
We present ab initio calculations of transport properties of atomic-sized aluminum contacts in the presence of oxygen. The experimental situation is modeled by considering a single oxygen atom (O) or one of the molecules O2 and O3 bridging…
Understanding plastic deformation of crystals in terms of the fundamental physics of dislocations has remained a grand challenge in materials science for decades. To overcome this, the Discrete Dislocation Dynamics (DDD) method has been…
Controlling the insulator-metal transition (IMT) in correlated oxide system through oxygen vacancy ordering opens up a new paradigm for exploring exotic structural transformation and physical functionality. Oxygen vacancy serves as a…
The importance of accurate simulation of the plastic deformation of ductile metals to the design of structures and components is well-known. Many techniques exist that address the length scales relevant to deformation pro- cesses, including…
Distinct dopant behaviors inside and outside dislocation cores are identified by atomic-resolution electron microscopy in perovskite BaSnO3 with considerable consequences on local atomic and electronic structures. Driven by elastic strain,…
Tungsten trioxide (WO$_3$) is a paradigmatic electrochromic material, whose peculiar optical properties in the presence of oxygen vacancies or intercalated alkali atoms have been observed and investigated for a long time. In this paper we…
Transition-metal oxides exhibiting a bistable resistance state are attractive for non-volatile memory applications. The relevance of oxygen vacancies (VO) for the resistance-change memory was investigated with x-ray fluorescence, infrared…
Hydrogen plays an increasingly important role in green energy technologies. For instance, proton-conducting oxides with high performance for fuel cell components or electrolysers need to be developed. However, this requires a fundamental…
The dislocation core field, which comes in addition to the Volterra elastic field, is studied for the <111> screw dislocation in alpha-iron. This core field, evidenced and characterized using ab initio calculations, corresponds to a biaxial…