相关论文: Deformation-induced charge redistribution in Ceria…
Oxygen vacancies (VOs) effects on magnetic ordering in Eu0.5Ba0.5TiO3-{\delta} (EBTO3-{\delta}) thin films have been investigated using a combination of experimental measurements and first-principles density-functional calculations. Two…
Ga2O3 thin films were deposited by reactive magnetron sputtering from a liquid gallium target. The influence of deposition temperature, substrate type, and discharge parameters on the structural and electrical properties was systematically…
The formalism of electronic density-functional-theory, with Hubbard-U corrections (DFT+U), is employed in a computational study of the energetics of U_{1-x} Ce_x O_2 mixtures. The computational approach makes use of a procedure which…
Advances in complex oxide heteroepitaxy have highlighted the enormous potential of utilizing strain engineering via lattice mismatch to control ferroelectricity in thin-film heterostructures. This approach, however, lacks the ability to…
According to defect chemistry, the experimental observations of enhanced cation diffusion in a reducing atmosphere in zirconia, ceria and barium titanate are in support of an interstitial mechanism. Yet previous computational studies always…
The exploitation of advanced materials for novel energy, health and computing applications requires fundamental understanding of enabling physicochemical mechanisms, including ionic and electronic conductivity, defect formation processes…
It was experimentally found that the evolution of dielectric loss with processing temperature displays a common trend in ferroelectric and dielectric thin oxide films: firstly an increase and then a decrease in dielectric loss when the…
We use variable-temperature (150--300\,K) single-crystal X-ray diffraction to re-examine the interplay between structure and dynamics in the ambient phase of the isotropic negative thermal expansion (NTE) material Cd(CN)$_2$. We find strong…
Domain engineering in ferroelectric thin films is crucial for next-generation microelectronic and photonic technologies. Here, a method is demonstrated to precisely control domain configurations in BaTiO$_3$ thin films through low-energy He…
The properties of quantum materials are commonly tuned using experimental variables such as pressure, magnetic field and doping. Here we explore a different approach: irreversible, plastic deformation of single crystals. We show for the…
During the growth of metal thin films on dielectric substrates at a given deposition temperature T, the film's morphology is conditioned by the magnitude and asymmetry of up- and downhill diffusion. Any severe change of this mechanism leads…
The two-dimensional electron gas (2DEG) at oxides interfaces and surfaces has attracted large attention in physics and research due to its unique electronic properties and possible application in optoelectronics and nanoelectronics. The…
Classical molecular-dynamics simulations have been carried out to investigate densification mechanisms in silicon dioxide thin films deposited on an amorphous silica surface, according to a simplified ion-beam assisted deposition (IBAD)…
Irradiation-induced ductility loss is a major concern facing structural steels in next-generation nuclear reactors. Currently, the mechanisms for this are unclear but crucial to address for the design of reactor components. Here, the…
The effect of a local shear transformation on plastic deformation of a three-dimensional amorphous solid is studied using molecular dynamics simulations. We consider a spherical inclusion, which is gradually transformed into an ellipsoid of…
The influence of the deposition pressure PO2 and substrate temperature TS during the growth of Bi2FeCrO6 thin films grown by pulsed laser deposition has been investigated. It is found that the high volatility of Bi makes the deposition very…
The dielectric properties of NiO thin films grown by pulsed laser deposition have been studied as a function of strain at temperature from 10 to 300 K. Above 150 K, the contribution of space-charge polarization to the dielectric…
We use density functional theory plus dynamical mean-field theory to demonstrate the emergence of a metallic layer at the interface between the two Mott insulators LaTiO$_3$ and LaVO$_3$. The metallic layer is due to charge transfer across…
The shear-transformation-zone (STZ) theory of plastic deformation in glass-forming materials is reformulated in light of recent progress in understanding the roles played the effective disorder temperature and entropy flow in nonequilibrium…
We investigate electron transport and phase-breaking processes in thin titanium nitride (TiN) films of epitaxial quality. Previous studies show that a minute surface magnetic disorder significantly reduces the critical temperature…