相关论文: Effect of Strain on Interactions of {\Sigma}3{111}…
Grain boundaries (GBs) are frequently implicated as key defect structures facilitating metal hydride formation, yet their specific role remains poorly understood due to their structural complexity. Here, we investigate hydrogen insertion in…
The integrated device of a perovskite solar cell with a Li-ion battery is an innovative solution for decentralized energy storage in smart electronic devices. In this study, we examine the stability of Li ions intercalated in a CsPbI$_3$…
Grain boundary (GB) migration is a pivotal process that significantly impacts the development of microstructures, thereby influencing the practical performance of polycrystalline materials. Recent advances in 3D experimental techniques have…
Grain boundaries, the two-dimensional (2D) defects between differently oriented crystals, control mechanical and transport properties of materials. Our fundamental understanding of grain boundaries is still incomplete even after nearly a…
We investigate the conductivity $\sigma$ of graphene nanoribbons with zigzag edges as a function of Fermi energy $E_F$ in the presence of the impurities with different potential range. The dependence of $\sigma(E_F)$ displays four different…
We have systematically investigated the effect of oxidation on the structural and electronic properties of graphene based on first-principles calculations. Energetically favorable atomic configurations and building blocks are identified,…
Previous studies demonstrate that grain-boundary sliding could accelerate creep rate and give rise to large internal stresses that can lead to damage development, e.g. formation of wedge cracks. The present study provides more insight into…
Quasiparticle interference patterns measured by scanning tunneling microscopy (STM) can be used to study the local electronic structure of metal surfaces and high temperature superconductors. Here, we show that even in non-magnetic systems…
We control the electronic structure of the silicon-vacancy (SiV) color-center in diamond by changing its static strain environment with a nano-electro-mechanical system. This allows deterministic and local tuning of SiV optical and spin…
We study theoretically the properties of buckled graphene-like materials, such as silicene and germanene, in a strong perpendicular magnetic field and a periodic potential. We analyze how the spin-orbit interaction and the perpendicular…
It is difficult to intuit how electronic structure features$-$such as band gap magnitude, location of band extrema, effective masses, etc.$-$arise from the underlying crystal chemistry of a material. Here we present a strategy to distill…
Understanding disorder in graphene is essential for electronic applications; in contrast to conventional materials, the extraordinarily low electron-phonon scattering1, 2 in graphene implies that disorder3-7 dominates its resistivity even…
We theoretically study the strain effects on the electronic properties of cobalt-based benzenehexathiol (CoBHT) coordination nanosheets using first-principles calculations. Two distinct crystal structures, high-density structure (HDS) and…
Light elements play an important role in influencing the macroscale properties of engineering alloys through grain boundary (GB) segregation phenomena. However, the scarcity and scattered nature of ab initio datasets for light elements in…
Many 'interesting; correlated electron materials exhibit an unusual sensitivity of measured properties to external perturbations, and in particular to imperfections in the sample being measured. It is argued that in addition to its…
The study of grain size effects in ferroelectric ceramics has attracted great research interest over the last 50 years. Although different theoretical models have been proposed to account for the variation in structure and properties with…
We study theoretically the effects of short-range electron-electron interactions on the electronic structure of graphene, in the presence of single substitutional impurities. Our computational approach is based on the $\pi$ orbital…
We study the effects of disorder on bilayer graphene using four different microscopic models and directly compare their results. We compute the self-energy, density of states, and optical conductivity in the presence of short-ranged…
Simultaneous measurements of the intensity and phase of a probe wave reflected from an interface between silica and elemental alpha-gallium reveal its very strong optical nonlinearity, affecting both these parameters of the reflected wave.…
The influence of implantation-induced point defects (PDs) on SiC oxidation is investigated via molecular dynamics simulations. PDs generally increase the oxidation rate of crystalline grains. Particularly, accelerations caused by Si…