相关论文: Orbital Hybridization-Driven Stabilization and Rea…
Metal-support interactions are frequently invoked to explain the enhanced catalytic activity of metal nanoparticles dispersed over reducible metal-oxide supports, yet the atomic scale mechanisms are rarely known. Here, we use scanning…
Recently the oxygen-reconstructed tantalum surface Ta(001)-p(3$\times$3)-O has experienced considerable attention due its use as a potential platform for Majorana physics in adatom chains. Experimental studies using scanning tunneling…
Alkali superoxides differ from conventional transition metal magnets, exhibit magnetism from partially occupied oxygen molecular $\pi^*$-orbitals. Among them, CsO$_2$ stands out for its potential to exhibit novel quantum collective…
The chemical and electronic properties of surfaces and interfaces are important for many technologically relevant processes, be it in information processing, where interfacial electronic properties are crucial for device performance, or in…
We present a clear and rigorous derivation of the Ewald-like method for calculation of the electrostatic energy of the systems infinitely periodic in two-dimensions and of finite size in the third dimension (slabs) which is significantly…
Understanding the structure of ZnO surface reconstructions and their resultant properties is crucial to the rational design of ZnO-containing devices ranging from optoelectronics to catalysts. Here, we are motivated by recent experimental…
The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitative level, the formation probability, stabilization, energy…
The oxidation kinetics of hematite {\alpha}-Fe$_2$O$_3$(0001) surfaces are vital for its applications in catalysis, environmental remediation, and industrial processes. Despite prior studies, the roles of temperature, oxygen partial…
Understanding surface reactivity is crucial in many fields, going from heterogeneous catalysis to materials oxidation and corrosion. In order to decipher the surface reactions of ZrB2 exposed to the harsh environment of aerospace…
We present a density-functional theory based Wulff construction of the equilibrium shape of RuO2 particles in an oxygen environment. The obtained intricate variations of the crystal habit with the oxygen chemical potential allow for a…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
Resonant inelastic x-ray scattering is used to investigate the electronic origin of orbital polarization in nickelate heterostructures taking $\mathrm{LaTiO_3-LaNiO_3-3x(LaAlO_3)}$, a system with exceptionally large polarization, as a model…
Si/SiGe heterostructures are of high interest for high mobility transistor and qubit applications, specifically for operations below 4.2 K. In order to optimize parameters such as charge mobility, built-in strain, electrostatic disorder,…
Silicon together with its native oxide SiO$_2$ was recognized as an outstanding material system for the semiconductor industry in the 1950s. In state-of-the-art device technology, SiO$_2$ is widely used as an insulator in combination with…
The coupling between electron orbital momentum and spin momentum, known as spin-orbit coupling (SOC), is a fundamental origin of a multitude of fascinating physical phenomena, especially it holds paramount significance in the realm of…
SrTiO$_3$ (STO) is the substrate of choice to grow oxide thin-films and oxide heterojunctions, which can form quasi-two-dimensional electronic phases that exhibit a wealth of phenomena, and, thus, a workhorse in the emerging field of…
Unexpected, yet useful functionalities emerge when two or more materials merge coherently. Artificial oxide superlattices realize atomic and crystal structures that are not available in nature, thus providing controllable correlated quantum…
Cathodic protection (CP) was introduced two centuries ago and since has found widespread application in protecting structures such as pipelines, offshore installations, and bridges from corrosion. Despite its extensive use, the fundamental…
The ordered structure of binary alloy nanoparticles determines their magnetic and catalytic characteristics. In the alloys after annealing, one of the components preferentially segregates on the surface to reduce surface energy. This…
Atomic-scale investigations of metal oxide surfaces exposed to aqueous environments are vital to understand degradation phenomena (e.g. dissolution and corrosion) as well as the performance of these materials in applications. Here, we…