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We derive a formula, useful for first-principles calculations, which relates the free energy of an oxide/metal interface to the free energies of surfaces and the work of separation of the interface. We distinguish the latter {\it…
A new method for predicting core level binding energies (CLBEs) is developed by both localizing the core-level states and describing the screening effect. CLBEs contain important information about the electronic structure, elemental…
We present an angle-resolved photoemission spectroscopy study of the electronic structure of SnTe, and compare the experimental results to ab initio band structure calculations as well as a simplified tight-binding model of the p-bands. Our…
A study of properties of the symmetry energy of nuclei is presented based on density functional theory. Calculations for finite nuclei are given so that the study includes isospin dependent surface symmetry considerations as well as isospin…
Energies of a certain class of fullerene molecules (elongated, contracted, and regular icosahedral fullerenes) are numerically calculated using a microscopic description of carbon-carbon bonding. It is shown how these results can be…
Summation-by-parts (SBP) finite difference methods have several desirable properties for second-order wave equations. They combine the computational efficiency of narrow-stencil finite difference operators with provable stability on…
Using two different full-potential ab-initio techniques we introduce a simple, universal rule based on the number of broken first-neighbor bonds to determine the surface energies of the three noble metals Cu, Ag and Au. When a bond is…
Non-adiabatic effects play an important role in many chemical processes. In order to study the underlying non-adiabatic potential-energy surfaces (PESs), we present a locally-constrained density-functional theory approach, which enables us…
We propose a framework for calculating scattering and bound state properties in anisotropic two-dimensional potentials. Using our method, we derive systematic approximations of partial wave phase shifts and binding energies. Moreover, the…
In the denser and colder regions of the interstellar medium (ISM), gas-phase sulfur is depleted by 2 or 3 orders of magnitude with respect to its cosmic abundance. Thus, which species are the main carriers of sulfur is an open question.…
Investigating atom-surface interactions is the key to an in-depth understanding of chemical processes at interfaces, which are of central importance in many fields -- from heterogeneous catalysis to corrosion. In this work, we present a…
An atomically flat interface is achieved between face-centered cubic Al and diamond lattice Ge via molecular beam epitaxy (MBE). Based on the measurements of scanning tunneling microscopy (STM), we demonstrate an atomically resolved lateral…
Symmetry breaking (SB) has proven to be a powerful approach for describing quantum materials: strong correlation, mass renormalization, and complex phase transitions are among the phenomena that SB can capture, even when coupled to a…
Earth is depleted in volatile elements relative to chondritic meteorites, its possible building blocks. The extent of this depletion increases with decreasing condensation temperature, and is approximated by a cumulative normal…
The abundance of interstellar ice constituents is usually expressed with respect to the water ice because, in denser regions, a significant portion of the interstellar grain surface would be covered by water ice. The binding energy (BE), or…
The microscopic knowledge of the structural, energetic, and electronic properties of scandium fluoride is still incomplete, despite the relevance of this material as an intermediate for the manufacturing of Al-Sc alloys. In a work based on…
In the continuum theory the time evolution of surfaces eroded by ion bombardment is modelled by stochastic partial differential equations (SPDEs). These determine the scaling regimes and universality classes of the evolving surfaces.…
Electron irradiation of water-rich ices plays a significant role in initiating the chemical and physical processes on the surface of airless icy bodies in radiation environments such as Europa and Enceladus, as well as on the Moon, comets,…
Context. Recent spacecraft observations in the inner heliosphere have revealed the presence of local Alfvenic reversals of the magnetic field, while the field magnitude remains almost constant. They are called magnetic switchbacks and are…
Au nanoparticles, prepared by thermal evaporation under high vacuum condition on Si substrate, are irradiated with Au ions at different ion energies. During ion irradiation, embedding of nanoparticles as well as ejection of nano-clusters is…