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The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…

A procedure is developed to rigorously decompose experimental loss spectra of medium-energy electrons reflected from solid surfaces into contributions due to surface and volume electronic excitations. This can be achieved by analysis of two…

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…

Sessile hydrogel drops on rigid surfaces exhibit wetting/contact morphology intermediate between liquid drops and glass spheres. Using density functional theory, we reveal the contact forces acting between a hydrogel and a rigid glass…

We investigate generalized potentials for a mean-field density functional theory of a three-phase contact line. Compared to the symmetrical potential introduced in our previous article [1], the three minima of these potentials form a small…

The structural, electronic, and magnetic properties of (100)-oriented Co$_{2}$MnAl/MgO and Co$_{2}$MnAl/GaAs heterostructures are investigated using plane-wave pseudopotential density functional theory. For the Co$_{2}$MnAl/MgO, CoCo-MgMg,…

The significant discrepancy between first-principles calculations and experimental analyses for the relaxation of the (001) surface of rhodium has been a puzzle for some years. In this paper we present density functional theory calculations…

We report the bulk and surface properties of lithium computed within a full potential LCGTO formalism using both density functional theory and the Hartree-Fock approximation. We examine the convergence of computed properties with respect to…

The ability to create micro/nano patterns of organic self-assembled monolayers on semiconductor surfaces is crucial for fundamental studies and applications in a number of emerging fields in nanoscience. Here, we demonstrate the patterning…

We study theoretically and experimentally a novel type of metamaterial with hybrid elements composed of twisted pairs of cross-shaped meta-atoms and their complements. We reveal that such two-layer metasurfaces demonstrate large,…

We demonstrate that the melting points and other thermodynamic quantities of the alkali metals can be calculated based on static crystalline properties. To do this we derive analytic interatomic potentials for the alkali metals fitted…

We propose a method to decompose the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within density functional theory. The spatial energy density is unique up to a…

Likely candidates for the global potential energy minima of (H$_{2}$O)$_{n}$ clusters with $n\leq21$ on the (0001)-surface of graphite are found using basin-hopping global optimization. The potential energy surfaces are constructed using…

Low-temperature scanning tunneling microscopy is used here to study dynamic bonding of gold atoms on surfaces under low coordination conditions. In the experiments, using an atomically-sharp gold tip, a gold adatom is deposited onto a gold…

The representation of the potential energy surfaces of atom molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim,…

Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $^\circ$C…

Investigation of a TMD-metal interface is essential for the effective functioning of monolayer TMD based field effect transistors (FETs). In this work, we employ Density Functional Theory (DFT) calculations to analyze the modulation of the…

We present a density-functional theory based molecular-dynamics study of the structural, dynamical, and electronic properties of liquid methanol under ambient conditions. The calculated radial distribution functions involving the oxygen and…

On a gold surface, supramolecules composed of 4-acetylbiphenyl molecules show structural directionality, reproducibility and robustness to external perturbations. We investigate the assembly of those molecules on the Au(111) surface and…

It is well-known that room temperature ionic liquids (RTILs) often adopt a charge-separated layered structure, i.e., with alternating cation- and anion-rich layers, at electrified interfaces. However, the dynamic response of the layered…