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Recording field ion microscope images under field evaporating conditions and subsequently reconstructing the underlying atomic configuration, called three-dimensional field ion microscopy (3D-FIM) is one of the few techniques capable of…
The reconstruction mechanism of (001) fcc transition metal surfaces is investigated using a full-potential all-electron electronic structure method within density-functional theory. Total-energy supercell calculations confirm the…
We have performed total-energy density-functional calculations using first-principles pseudopotentials to determine the atomic and electronic structure of neutral surface and subsurface vacancies at the GaP(110) surface. The cation as well…
Hydrogen (H) content modifies the creep response of Fe-based alloys by altering thermodynamics of point-defects; here we identify the electronic-structure mechanism underlying this effect. Using spin-polarized first-principles calculations…
We study the influence of anisotropy, treated as a dimensional crossover between 1D and 3D system, on the topological instability induced by a (self-consistent) uniaxial periodic potential. The mechanism on which the instability is based…
Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \textit{ab initio} molecular dynamics under controlled…
The interaction between two chemically identical charge-regulated surfaces is studied using the classical density functional theory. In contrast to common expectations and assumptions, under certain realistic conditions we find a…
Topological phases of matter are commonly understood as emerging either from crystalline symmetry and intrinsic spin-orbit coupling or from disorder-driven electronic renormalization. In realistic materials, however, structural defects…
Anomaly detection in complex dynamical systems is essential for ensuring reliability, safety, and efficiency in industrial and cyber-physical infrastructures. Predictive maintenance helps prevent costly failures, while cybersecurity…
In this article, we study quantum critical phenomena in surfaces of symmetry-protected topological matter, i.e. surface topological quantum criticality. A generic phase boundary of gapless surfaces in a symmetry-protected state shall be a…
Surface-induced symmetry breaking in quantum materials can stabilize exotic electronic phases distinct from those in the bulk, yet its momentum-space manifestations remain elusive due to domain-averaging effects. Here, using angle-resolved…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
Non-Hermitian dynamics in open systems can give rise to a variety of fascinating non-equilibrium phenomena, ranging from symmetry-breaking transitions to directional energy flow. Parity-time (PT) symmetry breaking determines the occurrence…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…
In low dimensions, conformal anomaly has profound influence on the critical behavior of random surfaces with extrinsic curvature rigidity $1/\a$. We illustrate this by making a small $D$ expansion of rigid random surfaces, where a…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
Quantum confinement of surface electrons in two-dimensional metal-organic porous networks offers a powerful route to engineer electronic states for emerging quantum and spintronic technologies at the molecular scale. To date, such…
We show that boundaries of 3D weak topological insulators can become gapped by strong interactions while preserving all symmetries, leading to Abelian surface topological order. The anomalous nature of the weak topological insulators…
Topological defects are crucial to the thermodynamics and structure of condensed matter systems. For instance, when incorporated into crystalline membranes like graphene, disclinations with positive and negative topological charge…
Structural defects are important for both solid-state chemistry and physics, as they can have a significant impact on chemical stability and physical properties. Here, we identify a vacancyinduced pseudo-gap formation in antiferromagnetic…