Related papers: Surface sites drive Fe enrichment at reactive oliv…
The adsorption of MgO molecules on a Fe(001) surface was studied using density functional theory (DFT) and projector augmented wave methods. The energetically most favored configurations for different adsorption sites considered were…
Silver interlayers have been shown to enable smooth lithium deposition and cycling in anode-free solid-state batteries. Here, we report the atomic structure of the Ag and Li interface, showing that Li preferentially plates as FCC on both…
Driven quantum materials with on demand properties controlled by external stimuli are critical for emergent quantum technology. In optically tunable superconducting heterostructures, the lattice responses at the buried interface may hold…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…
Only recently, the activation of oxygen molecules on clean defect-free transition metal oxide surfaces has been reported, for example on the CaO-terminated surface of the Ruddelsden-Popper perovskite \crosurf. In this work we show that…
Ab initio calculations and angle-resolved photoemission experiments show that the bulk and surface electronic structure of Weyl semimetal candidate MoTe$_2$ changes significantly by tuning the chemical potential by less than 0.4 eV.…
Transition-metal compounds pose serious challenges to first-principles calculations based on density-functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence…
The electronic structure and magnetism of a new magnetic intercalation compound (Li0.8Fe0.2)OHFeSe are investigated theoretically. The electronic structure calculations predict that the Fe in the (Li,Fe)OH intercalated layer is in +2…
The puzzling question about the floating of the topological surface state on top of a thick Pb layer, has now possibly been answered. A study of the interface made by Pb on Bi2Se3 for different temperature and adsorbate coverage condition,…
The differences in the behavior of Re (n-type) and Au (p-type) dopant atoms in single-layered MoS2 were investigated by in situ scanning transmission electron microscopy. Re atoms tend to occupy Mo sites, while Au atoms exist as adatoms and…
Based on ab initio calculations we determine the features and relative stability of different models proposed to describe the $(2 \times 2)$-FeO(111) reconstruction. Our results suggest that both wurtzite and spinel-like environments are…
We investigate theoretically the adhesion and electronic properties of graphene on a muscovite mica surface using the density functional theory (DFT) with van der Waals (vdW) interactions taken into account (the vdW-DF approach). We found…
This work presents a first principles study of the (001) surface energetics of nine oxide perovskites, with a focus on the role of surface vacancies in determining termination stability. Additionally, investigation into the behaviour of…
Magnetic adatoms on surfaces are exchange coupled to their environment, inducing fast relaxation of excited spin states and decoherence. These interactions can be suppressed by inserting decoupling layers between the magnetic adsorbate and…
We investigate the sensitive interplay between magnetic, electronic and structural properties in the ferrimagnetic oxide NiFe2O4. Emphasis is placed on the impact of reduced dimensionality in the crossover from bulk-like to ultrathin films.…
Low dimensionality, broken symmetry and easily-modulated carrier concentrations provoke novel electronic phase emergence at oxide interfaces. However, the spatial extent of such reconstructions - i.e. the interfacial "depth" - remains…
Precipitate strengthening of light metals underpins a large segment of industry.Yet, quantitative understanding of physics involved in precipitate formation is often lacking, especially, about interfacial contribution to the energetics of…
X-ray reflectivity and fluorescence near total reflection experiments were performed to examine the affinities of divalent ions ($\mathrm{Ca^{2+}}$ and $\mathrm{Ba^{2+}}$) from aqueous solution to a charged phosphatidic-acid (PA) surface. A…
Spin properties of organic molecules have attracted great interest for their potential applications in spintronic devices and quantum computing. Fe-tetraphenyl porphyrin (FeTPP) is of particular interest for its robust magnetic properties…