相关论文: Hydrogen diffusion in the proton conductor Gd-dope…
We investigate the structure--property relationships in $AB$O$_3$ perovskites exhibiting octahedral rotations and cooperative octahedral breathing distortions (CBD) using group theoretical methods. Rotations of octahedra are ubiquitous in…
Migration of halogen vacancies is one of the primary sources of phase segregation and material degradation in lead-halide perovskites. Here we use first principles density functional theory to compare migration energy barriers and paths of…
Low-energy instabilities in the hole doped cuprates include, besides short range antiferromagnetic fluctuations and superconductivity, also ubiquitous translational and rotational symmetry breakings. The overwhelming majority of…
Alkali metal anodes paired with solid ion conductors offer promising avenues for enhancing battery energy density and safety. To facilitate rapid ion transport crucial for fast charging and discharging, it is essential to understand point…
Two-dimensional (2D) materials offer a prospect of membranes that combine negligible gas permeability with high proton conductivity and could outperform the existing proton exchange membranes used in various applications including fuel…
Two-dimensional election gases (2DEG), arising due to quantum confinement at interfaces between transparent conducting oxides, have received tremendous attention in view of electronic applications. The challenge is to find a material system…
Layers of perovskites, found in 3D materials, 2D heterostructures, and nanotubes, often distort from high symmetry to facilitate dipole polarisation that is exploitable in many applications. Using density-functional theory calculations,…
Anion exchange membranes are used in alkaline fuel cells and offer a promising alternative to the more expensive proton exchange membrane fuel cells. However, hydroxide ion conductivity in anion exchange membranes is low, and the quest for…
We use density functional theory methods to study the electronic structures of a series of $s-p$ cubic perovskites $ABX_{3}$: the experimentally available SrBiO$_{3}$, BaBiO$_{3}$, BaSbO$_3$, CsTlF$_{3}$, and CsTlCl$_{3}$, as well as the…
In contrast to the previous reports that the divalent perovskite SrCrO$_3$ was believed to be cubic structure and nonmagnetic metal, recent measurements suggest coexistence of majority tetragonally distorted weak antiferromagnetic phase and…
Using transmission electron microscopy (TEM) we studied CaCu3Ti4O12, an intriguing material that exhibits a huge dielectric response, up to kilohertz frequencies, over a wide range of temperature. Neither in single crystals, nor in…
Divalent cations mixed lead halide perovskites with enhanced performances, high stabilities, and reduced toxicity are requisite to make persistent progress in perovskite solar cells. However, the mixing strategy is not reported extensively…
We theoretically investigate lead iodide perovskites of general formula APbI$_3$ for a series of metallic cations (namely Cs$^+$, Rb$^+$, K$^+$, Na$^+$ and Li$^+$) by means of the density functional theory, GW method and Bethe-Salpeter…
Density-functional theory calculations are performed to investigate hydrogen transport in the proton conductor BaSnO$_3$. Structural optimizations in the stable and saddle point configurations for transfer and reorientation allow…
In the present study, structural changes due to gradual doping of Sr in BaTiO3 were investigated by both x-ray and neutron powder diffraction techniques. Ba1-xSrxTiO3 (x=0.0, 0.5 and 1.0) samples were synthesized by PVA evaporation method…
Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several…
We consider a multi-channel correction accounting for intermediate transitions inside an equivalence class of diffractive states. Our formalism of 'diffractive limit' provides an excellent description of elastic and inclusive inelastic…
Chalcogenide perovskites have emerged as non-toxic and stable photovoltaic materials, acting as an alternative to lead halide hybrid perovskites having similar optoelectronic properties. In the present work, we report the electronic and…
Nitride perovskites $AB$N$_3$ are an emerging and highly under-explored class of materials that are of interest due to their intriguing calculated ferroelectric, optoelectronic, and other functional properties. Incorporating novel $A$-site…
Rate theory and DFT calculations of hydrogen evolution reaction (HER) on MoS2 with Co, Ni and Pt impurities show the significance of dihydrogen (H2*) complex where both hydrogen atoms are interacting with the surface. Stabilization of such…