Related papers: Anisotropic work function of elemental crystals
Following an extremely interesting idea \cite{R1}, published long ago, the work function associated with the emission of ultra-relativistic electrons from magnetically deformed metallic crystal of astrophysical relevance is obtained using…
The work function is the key surface property that determines how much energy is required for an electron to escape the surface of a material. This property is crucial for thermionic energy conversion, band alignment in heterostructures,…
Anisotropy in crystals plays a pivotal role in many technological applications. For example, anisotropic electronic and thermal transport are thought to be beneficial for thermoelectric applications, while anisotropic mechanical properties…
We introduce a computational method and a user-friendly code with a terminal-based graphical user interface (GUI), named ElATools, developed to analyze mechanical and anisotropic elastic properties. ElATools enables facile analysis of the…
The Work function (f)is fundamental for chemistry and electronics. Additionally, f can be used to examine the validity of the theoretical surfaces by comparing it with experimental f, even in the absence of long-range orders. In the…
Anomalous anisotropy of workfunction values in ternary alkali metal transition metal acetylides is reported. Workfunction values of some characteristic surfaces in these emerging semiconducting materials may differ by more than $\approx$ 2…
The effect of external strain on surface properties of simple metals is considered within the modified stabilized jellium model. The equations for the stabilization energy of the deformed Wigner-Seitz cells are derived as a function of the…
Several phenomena related to the critical behaviour of non-interacting electrons in a disordered 2d tight-binding system with a magnetic field are studied. Localization lengths, critical exponents and density of states are computed using…
Although low-dimensional $S = 1$ antiferromagnets remain of great interest, difficulty in obtaining high-quality single crystals of the newest materials hinders experimental research in this area. Polycrystalline samples are more readily…
Solid state wafers are indispensable components in material science as substrates for epitaxial homo- or hetero-structures or carriers for two-dimensional materials. However, a reliable determination of magnetic properties of nanomaterials…
A fluid constituted of hard spherocylinders is studied using a density functional theory for non-spherical hard particles, which can be written as a function of weighted densities. This is based on an extended deconvolution of the Mayer…
Properties of metals are fundamentally determined by their electron behavior, which is largely reflected by the electron work function ($\varphi $). Recent studies have demonstrated that many properties of metallic materials are directly…
The loading of a granular material induces anisotropies of the particle arrangement (fabric) and of the material's strength, incremental stiffness, and permeability. Thirteen measures of fabric anisotropy are developed, which are arranged…
We analyze the occurrence of in-plane anisotropy in the electronic, magnetic, elastic and transport properties of more than one thousand 2D materials from the C2DB database. We identify hundreds of anisotropic materials and classify them…
Magnetocrystalline anisotropy, a crucial factor in magnetic properties and applications like magnetoresistive random-access memory, often requires extensive $k$-point mesh in first-principles calculations. In this study, we develop a…
ErAl$_3$ can form in either a trigonal ($\alpha$) or cubic ($\beta$) polymorph and this paper investigates the physical properties of these polymorphs through characterizations of single crystals grown in an aluminum flux. We demonstrate…
The surface stress and the contact potential differences of elastically deformed faces of Al, Cu, Au, Ni, and Ti crystals are calculated within the modified stabilized jellium model using the self-consistent Kohn-Sham method. The obtained…
This study is inspired by the recent development of "virtual material testing laboratory" in which the main equipment is a full field crystal plasticity modeling tool. Ample examples have demonstrated its applications to sheet forming…
When the elastic properties of structured materials become direction-dependent, the number of their descriptors increases. For example, in two-dimensions, the anisotropic behavior of materials is described by up to 6 independent elastic…
Calculations of elastic and mechanical characteristics of non-crystalline solids are challenging due to high computation cost of $ab$ $initio$ methods and low accuracy of empirical potentials. We propose a computational technique towards…