相关论文: Orbital Hybridization-Driven Stabilization and Rea…
PbTiO$_3$/SrTiO$_3$ artificial superlattices recently emerged as a prototypical platform for the emergence and study of polar topologies. While previous studies mainly focused on the polar textures inherent to the ferroelectric PbTiO$_3$…
Improving reactivity on an insulating surface is crucial due to their important applications in surface catalytic reactions. In this work, we carried out first-principles calculations to investigate the adsorption of O2 on a single-layer…
Topology can manifest itself in colloids when quantified by invariants like Euler characteristics of nonzero-genus colloidal surfaces, albeit spherical colloidal particles are most often studied, and colloidal particles with complex…
Oxide superlattices represent a potent avenue for tailoring emergent electronic phases through sophisticated interfacial charge transfer and dynamic lattice distortions. This study systematically investigates the structural and electronic…
Fractionalization of an electronic quasiparticle into spin, charge and orbital parts is a fundamental and characteristic property of interacting electrons in one dimension. However, real materials are never strictly one-dimensional and the…
A promising route to tailoring the electronic properties of quantum materials and devices rests on the idea of orbital engineering in multilayered oxide heterostructures. Here we show that the interplay of interlayer charge imbalance and…
The study of multi-band superconductivity is relevant for a variety of systems, from ultra cold atoms with population imbalance to particle physics, and condensed matter. As a consequence, this problem has been widely investigated bringing…
We study the competition between various forms of density-wave-like order parameters that may arise in multi-orbital correlated materials with strong spin-orbit coupling (SOC) within a renormalization-group (RG) approach. The calculations…
Electronic correlation is of fundamental importance to high temperature superconductivity. Iron-based superconductors are believed to possess moderate correlation strength, which combined with their multi-orbital nature makes them a…
Stabilizing high-valent redox couples and exotic electronic states necessitate an understanding of the stabilization mechanism. In oxides, whether they are being considered for energy storage or computing, highly oxidized oxide-anion…
Hematite ${\alpha}-Fe_{2}O_{3}(0001)$ is the most-investigated iron oxide model system in photo and electrocatalytic research. The rich chemistry of Fe and O allows for many bulk and surface transformations, but their control is…
The interaction of atomic orbitals at the interface of perovskite oxide heterostructures has been investigated for its profound impact on the band structures and electronic properties, giving rise to unique electronic states and a variety…
Recent experiments on the silicon terminated $3\times 2$ SiC(100) surface indicated an unexpected metallic character upon hydrogen adsorption. This effect was attributed to the bonding of hydrogen to a row of Si atoms and to the…
The layered cobaltate CaCoO$_2$ exhibits a unique herringbone-like structure. Serving as a potential prototype for a new class of complex lattice patterns, we study the properties of CaCoO$_2$ using X-ray absorption spectroscopy (XAS) and…
Recently, the hydrogen adsorption and diffusion on the CeO2 (111) surface have been a vividly discussed topic because of its outstanding catalytic activity and selectivity in hydrogenation reactions. However, for the strongly reduced CeO2…
The so-called "polar catastrophe", a sudden electronic reconstruction taking place to compensate for the interfacial ionic polar discontinuity, is currently considered as a likely factor to explain the surprising conductivity of the…
This work presents a fast and scalable approach for predicting surface stability and equilibrium crystal morphology in ionic materials using electrostatic analysis. The method constructs stoichiometric slab terminations and evaluates their…
We visualize the topological ladder and band inversions in PtTe$_2$ using spin-polarized photoemission spectroscopy augmented by three-dimensional momentum imaging. This approach enables the detection of spin polarization in dispersive…
We use ultrafast laser pulses to experimentally demonstrate that the second-order optical response of bulk single crystals of the topological insulator Bi$_2$Se$_3$ is sensitive to its surface electrons. By performing surface doping…
We perform full-potential screened-hybrid density-functional theory (DFT) calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO$_2$(110) surface. Solid-state…