相关论文: Orbital Hybridization-Driven Stabilization and Rea…
The durability of passivable metals and alloys is often limited by the stability of the surface oxide film, the passive film, providing self-protection against corrosion in aggressive environments. Improving this stability requires to…
Gold-silica hybrids are appealing in different fields of applications like catalysis, sensors, drug delivery, and biotechnology. In most cases, the morphology and distribution of the hetero-units play significant roles in their functional…
The structure and electronic properties of single Cu atoms, copper monolayers and thin copper films on the polar oxygen and zinc terminated surfaces of ZnO are studied using periodic density-functional calculations. We find that the binding…
Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural network potential enabling first-principles description of O2…
Many physical systems involve two types of orientational order, which are coupled together. For example, ferroelectric nematic liquid crystals have coupled polar and nematic order, and tilted hexatic phases have coupled polar and hexatic…
Polarons are widespread in functional materials and are key to device performance in several technological applications. However, their effective impact on material behavior remains elusive, as condensed matter studies struggle to capture…
Silver iodide is one of the most potent inorganic ice nucleating particles known, a feature generally attributed to the excellent lattice match between its basal Ag-(0001) and I-(000-1) surfaces, and ice. This crystal termination, however,…
The multifaceted physics of oxides is shaped by their composition and the presence of defects, which are often accompanied by the formation of polarons. The simultaneous presence of polarons and defects, and their complex interactions, pose…
The band inversion in topological phase matters bring exotic physical properties such as the emergence of a topologically protected surface states. They strongly influence the surface electronic structures of the investigated materials and…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Recently discovered heavy fermion CeRh$_{2}$As$_{2}$ compound crystallizes in the nonsymmorphic $P4/nmm$ symmetry, which enables the occurrence of topological protection. Experimental results show that this material exhibits unusual…
Understanding the semiconductor-electrolyte interface in photoelectrochemical (PEC) systems is crucial for optimizing stability and reactivity. Despite the challenges in establishing reliable surface structure models during PEC cycles, this…
Oxygen exchange at oxide/liquid and oxide/gas interfaces is important in technology and environmental studies, as it is closely linked to both catalytic activity and material degradation. The atomic-scale details are mostly unknown,…
In complex transition metal oxide heterostructures of physically dissimilar perovskite compounds, interface phenomena can lead to novel physical properties not observed in either of their constituents. This remarkable feature opens new…
A detailed reexamination of the (110) surface structure of rutile TiO2 has been carried out using first-principles total-energy methods. This investigation is in response to a recent high-precision LEED-IV measurement revealing certain…
The electronic structure and thermodynamic stability of tetragonal $\rm{BiFeO_3}$(001) surfaces have been investigated using density functional theory. In this work, four different structures having different lattice constants with two…
Cell polarization is a critical process that separates molecular species into two distinct regions in prokaryotic and eukaryotic cells, guiding biological processes such as cell division and cell differentiation. Although several underlying…
We present a first-principles atomistic thermodynamics framework to describe the structure, composition and segregation profile of an alloy surface in contact with a (reactive) environment. The method is illustrated with the application to…
First-row transition metal oxides and chalcogenides have been found to rival the performance of precious metal-based catalysts for the interconversion of water and O$_2$. The high lability of the first-row transition metal ions leads to…
We report the existence of confined electronic states at the (110) and (111) surfaces of SrTiO3. Using angle-resolved photoemission spectroscopy, we find that the corresponding Fermi surfaces, subband masses, and orbital ordering are…