Related papers: Strain Effects on Oxygen Migration in Perovskites
Strain engineering is a very effective method to tune electronic, optical, topological and thermoelectric properties of materials. In this work, we systematically study biaxial strain dependence of electronic structures and thermoelectric…
First-principles calculations based on density functional theory + Hubbard U (DFT+U) approach have been carried out to study the strain induced variations in the optical and transport properties of the correlated perovskite SrVO$_3$. By…
The discovery of two dimensional (2D) magnetic materials has brought great research value for spintronics and data storage devices. However, their air-stability as well as the oxidation mechanism has not been unveiled, which limits their…
Since their discovery single-layer semiconducting transition metal dichalcogenides have attracted much attention thanks to their outstanding optical and mechanical properties. Strain engineering in these two-dimensional materials aims to…
In the perovskite oxide SrCrO$_{3}$ the interplay between crystal structure, strain and orbital ordering enables a transition from a metallic to an insulating electronic structure under certain conditions. We identified a narrow window of…
Transition-metal perovskite oxides constitute a series of functional material systems for electronics, catalysis and energy-conversion processes, in which oxygen migration and evolution play a key role. However, the stable metal-oxygen…
Density functional theory is used to investigate the effect of biaxial strain on the structural, electronic and magnetic properties of [111]-oriented NdNiO$_3$, as a representative of the rare-earth perovskites that undergo…
SrTiO$_3$ thin films were used as a model system to study the effects of strain and epitaxial constraint on structural phase transitions of perovskite films. The basic phenomena revealed will apply to a variety of important structural…
Metal-to-insulator phase transitions in complex oxide thin films are exciting phenomena which may be useful for device applications, but in many cases the physical mechanism responsible for the transition is not fully understood. Here we…
Effect of biaxial tensile strains on optical functions and band edge transitions of ultra thin epitaxial films was studied using as an example a 13 nm thick SrTiO3 films deposited on KTaO3(100) single-crystal substrates. Optical functions…
We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX2 (M=Mo, W, Sn, Hf and X=S, Se, Te) with 2H and 1T structures using fully relativistic first principles calculations based on density…
Reversible topotactic transitions between oxygen-vacancy-ordered structures in transition metal oxides provide a promising strategy for active manipulation of material properties. While transformations between various oxygen-deficient…
Ion migration in WO$_3$ is a critical process for various technological applications, such as in batteries, electrochromic devices and energy-efficient brain-inspired computing devices. In this study, we investigate the migration mechanisms…
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…
Structural phase transitions in the organic inorganic metal halide perovskites are driven via rearrangement of methylammonium cation and distortion in the PbX6 octahedra. Compositional tuning is usually incorporated for suppression of the…
In this paper the effect of biaxial and uniaxial strain on the mobility of single-layer MoS$_{2}$ for temperatures T $>$ 100 K is investigated. Scattering from intrinsic phonon modes, remote phonon and charged impurities are considered…
We report the relationship between epitaxial strain and the crystallographic orientation of the in-phase rotation axis and A-site displacements in Pbnm-type perovskite films. Synchrotron diffraction measurements of EuFeO3 films under strain…
Oxygen vacancies in transition metal oxides facilitate catalysis critical for energy storage and generation. However, it has proven elusive to promote vacancies at the lower temperatures required for operation in devices such as metal-air…
Strain engineering is a powerful technology which exploits stationary external or internal stress of specific spatial distribution for controlling the fundamental properties of condensed materials and nanostructures. This advanced technique…
Using first principles calculations, the use of strain to adjust electronic transport and the resultant thermoelectric (TE) properties is discussed using 2H phase CuAlO2 as a test case. Transparent oxide materials, such as CuAlO2, a p-type…