Related papers: Anisotropic work function of elemental crystals
The finite element analysis of high frequency vibrations of quartz crystal plates is a necessary process required in the design of quartz crystal resonators of precision types for applications in filters and sensors. The anisotropic…
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional…
Crystal morphologies are important for the design and functionality of devices based on low-dimensional nanomaterials. The equilibrium crystal shape (ECS) is a key quantity in this context. It is determined by surface energies, which are…
This is my English translation of my diploma thesis of 1990 (in German). A translation seemed a worthwhile venture because this diploma thesis appears to be unknown today even to close collaborators. Yet it introduces some ideas in BSDF…
X-ray scattering is one of the primary tools to determine crystallographic configuration with atomic accuracy. However, the measurement of ultrafast structural dynamics in monolayer crystals remains a long-standing challenge due to a…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
Crystal dislocation dynamics, especially at high temperatures, represents a subject where experimental phenomenological input is commonly required, and parameter-free predictions, starting from quantum methods, have been beyond reach. This…
We employ Monte Carlo techniques, utilizing the Metropolis and Wolff algorithms, to investigate phase behavior and phase transitions in anisotropic Ising models. Our study encompasses the thermodynamic properties, evaluating energy,…
We describe the features of magnonic crystals based upon antiferromagnetic elements. Our main results are that with a periodic modulation of either magnetic fields or system characteristics, such as the anisotropy, it is possible to tailor…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
An introduction and survey is given of some recent work on the infinitesimal dynamics of \textit{crystal frameworks}, that is, of translationally periodic discrete bond-node structures in $\mathbb{R}^d$, for $ d=2,3,...$. We discuss the…
FEpX is a modeling framework for computing the elastoplastic deformations of polycrystalline solids. Using the framework, one can simulate the mechanical behavior of aggregates of crystals, referred to as virtual polycrystals, over large…
Black phosphorus (P), a layered material that can be isolated down to individual 2D crystalline sheets, exhibits highly anisotropic mechanical properties due to its corrugated crystal structure in each atomic layer, which are intriguing for…
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulations. The approach is based on MacroDFT, a coarse-grained…
Using density functional theory, we carried out systematic calculations for a series of ultrathin iron layers with thicknesses ranging from one atomic monolayer to eleven monolayers (up to about 1.5 nm). We considered three cases: (1) iron…
Here, we propose a comprehensive first-principle atomistic approach to predict the Wulff-Kaischew equilibrium shape of crystals heterogeneously integrated on a dissimilar material. This method uses both reconstructed surface and interface…
This work is a natural extension of the authors previous work, Multiple scattering theory for heterogeneous elastic continua with strong property fluctuation, theoretical fundamentals and applications, which established the foundation for…
We propose a framework to model elastic properties of polycrystals by coupling crystal orientational degrees of freedom with elastic strains. Our model encodes crystal symmetries and takes into account explicitly the strain compatibility…
Sizable single crystals of $BaFe_2As_2$ have been grown with self-flux method. The crystals are plate-like with c-axis perpendicular to the plane. The size can be as large as 3 x 5 x 0.2 $mm^3$. The resistivity anisotropy…
Charged colloidal crystals exhibit a subtle interplay between electrostatic screening and elastic deformation. In an anisotropic elastic medium the coupling between dilation and the local ionic environment becomes direction dependent,…