相关论文: Orbital Hybridization-Driven Stabilization and Rea…
The interface between the polar LaAlO$_3$ and nonpolar SrTiO$_3$ layers has been shown to exhibit various electronic and magnetic phases such as two dimensional electron gas, superconductivity, magnetism and electronic phase separation.…
Manipulating the spin degrees of freedom of electrons affords an excellent platform for exploring novel quantum states in condensed-matter physics and material science. Based on first-principles calculations and analysis of crystal…
Materials with coupled or competing order parameters display highly tunable ground states, where subtle perturbations reveal distinct electronic and magnetic phases. These phases generally are underpinned by complex crystal structures, but…
The adsorption of hydrogen on the polar Zn-ended ZnO(0001) surface has been investigated by density functional {\it ab-initio} calculations. An on top H(1x1) ordered overlayer with genuine H-Zn chemical bonds is shown to be energetically…
The relative thermodynamic stability of surface reconstructions including vacancies, adatoms and additional layers on both CaO and MnO$_{2}$ terminations is calculated to predict the surface phase diagram of…
Detailed understanding of solid-solid interface structure-function relations is critical for the improvement and wide deployment of all solid-state batteries. The interfaces between lithium phosphorous oxynitride ("LiPON") solid electrolyte…
Surprisingly low solubility and toxicity of Fe-doped ZnO nanoparticles is elucidated on the basis of first-principles calculations. Various ZnO surfaces that could be present in nanoparticles are subject to substitutional Fe doping. We show…
We investigate the physical mechanisms for achieving an electrical control of conventional spin-singlet superconductivity in thin films by focusing on the role of surface orbital polarization. Assuming a multi-orbital description of the…
Charge transfer between metal nanoparticles and the supported TiO2 surface is primarily important for catalytic applications as it greatly affects the catalytic activity and the thermal stability of the deposited nanoparticles on the…
Freezing of charged colloids on square or triangular two-dimensional periodic substrates has been recently shown to realize a rich variety of orientational orders. We propose a theoretical framework to analyze the corresponding structures.…
We employ a multiscale modeling approach to study the surface structure and composition of a Pd(100) model catalyst in reactive environments. Under gas phase conditions representative of technological CO oxidation (~1 atm, 300-600 K) we…
We investigate the electronic structure at the surface of the correlated oxide Ca$_3$Ru$_2$O$_7$, a low-symmetry ruthenate oxide which hosts an unconventional polar-metal phase. From a combination of angle-resolved photoemission…
Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…
We investigate a system composed of an ensemble of room temperature rare-earth ions embedded in a bulk crystal, intrinsically coupled to internal strain via their sensitivity to the surrounding crystal field. We evidence the generation of a…
In ceria-based catalysis, the shape of the catalyst particle, which determines the exposed crystal facets, profoundly affects its reactivity. The vibrational frequency of adsorbed carbon monoxide (CO) can be used as a sensitive probe to…
The electronic structure of cerium oxide is investigated here using a combination of ab initio one-electron theory and many-body physics, with emphasis on the nature of the 4f electron shell of cerium ions. We propose to use the…
Here we use low-temperature scanning tunneling microscopy and spectroscopy to study the polar surfaces of PdCoO2. On the CoO2-terminated polar surface, we detect the quasiparticle interference pattern originating from the Rashba spin-split…
The understanding of orbital hybridization and spin-polarization at the organic-ferromagnetic interface is essential in the search for efficient hybrid spintronic devices. Here, using first-principles calculations, we report a systematic…
A detailed exploration of the $f$-atomic orbital occupancy space for UO$_2$ is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set.…
An understanding of the CO$_2$ + H$_2$O hydration reaction is crucial for modeling the effects of ocean acidification, for enabling novel carbon storage solutions, and as a model process in the geosciences. While the mechanism of this…