Related papers: Lattice strain at c-Si surfaces: a density functio…
The figure of merit (FoM) of Ti:Sapphire (Ti:Sa) crystals is a generally used means to evaluate the quality of the crystals. Despite the importance of Ti:Sa, the question of FoM measurement precision stayed out of focus, while the…
A combination of fundamental measure density functional theory and Monte Carlo computer simulation is used to determine the orientation-resolved interfacial tension and stiffness for the equilibrium hard-sphere crystal-fluid interface.…
We propose an approach to measure surface elastic constants of soft solids. Generally, this requires one to probe interfacial mechanics at around the elastocapillary length scale, which is typically microscopic. Deformations of microscopic…
The intermetallic $\tau_{11}$ Al$_4$Fe$_{1.7}$Si phase is of interest for high-temperature structural application due to its combination of low density and high strength. We determine the crystal structure of the $\tau_{11}$ phase through a…
\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…
The closed analytical expression for the electron density of states function in a rectangular lattice is derived in an elementary way in terms of complete elliptic integrals of the first kind. The lattice can be treated as a deformed square…
Density functional theory (DFT) was employed to study the stress-strain behavior, elastic instabilities, and metallization during a solid-solid phase transformation (PT) between semiconducting Si I (cubic A4) and metallic Si II (tetragonal…
Surface strain often controls properties of the material including charge transport and chemical reactivity. Localized surface strain is measured with atomic resolution on (111) ceria nanoparticle surfaces using environmental transmission…
Structural and optical studies have been performed on the thermally-evaporated "as-deposited" and "humid air aged" CsI thin films. The structural analysis for both "as-deposited" and "humid air aged" films shows a well-oriented peaks…
The structural, electronic and optical properties of Si nanocrystals of different size and shape, passivated with hydrogens, OH groups, or embedded in a SiO2 matrix are studied. The comparison between the embedded and free, suspended…
We investigate the static and dynamic behaviors of a Br adlayer electrochemically deposited onto single-crystal Ag(100) using an off-lattice model of the adlayer. Unlike previous studies using a lattice-gas model, the off-lattice model…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
The electronic structure of interfaces between lattice-mismatched semiconductor is sensitive to the strain. We compare two approaches for calculating such inhomogeneous strain -- continuum elasticity (CE, treated as a finite difference…
We discuss the roles of continuum linear elasticity and atomistic calculations in determining the formation volume and the strain energy of formation of a point defect in a crystal. Our considerations bear special relevance to defect…
We put forward a general procedure to obtain an approximate free energy density functional for any hard-core lattice gas, regardless of the shape of the particles, the underlying lattice or the dimension of the system. The procedure is…
The five crystal structures of selected UNi$_{x}$Sb$_2$ compositions are investigated by density functional theory supercell calculations. The considered phases are USb$_2$, UNi$_{0.33}$Sb$_2$, UNi$_{0.5}$Sb$_2$, UNi$_{0.66}$Sb$_2$, and…
Self-assembled quantum dots (QDs) are highly strained heterostructures. the lattice strain significantly modifies the electronic and optical properties of these devices. A universal behavior is observed in atomistic strain simulations (in…
Silicon materials play a key role in many technologically relevant fields, ranging from the electronic to the photovoltaic industry. A systematic search for silicon allotropes was performed by employing a modified ab initio minima hopping…
The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in any application, strongly influencing also its service…
A crystal plasticity theory was developed for use in simulations of dynamic loading at high pressures and strain rates. At pressures of the order of the bulk modulus, compressions o(100%) may be induced. At strain rates o(10^9)/s or higher,…