Related papers: Empirical oscillating potentials for alloys from a…
In the first section we review recent results on the harmonic analysis of fractals generated by iterated function systems with emphasis on spectral duality. Classical harmonic analysis is typically based on groups whereas the fractals are…
Motivated by the observation of superconductivity in SrTiO$_3$ and Bi, we analyze phonon-mediated superconductivity in three-dimensional systems at low carrier density, when the chemical potential $\mu$ (equal to Fermi energy at $T=0$) is…
Atomistic simulations of liquid alloys face the challenge of correctly modeling basic thermodynamic properties. In this work we present an interatomic potential for the Li-Pb system, as well as a study of physical properties of Li-Pb…
Accuracy of molecular dynamics simulations depends crucially on the interatomic potential used to generate forces. The gold standard would be first-principles quantum mechanics (QM) calculations, but these become prohibitively expensive at…
We review the theory of oscillatory magnetic coupling in Metallic Multilayers across alloy spacers. We illustrate the relationship between the frequencies of the oscillations and the extremal caliper vectors of the Fermi surface of the…
The combination of the configuration interaction method and all-order single-double coupled-cluster technique is used to calculate excitation energies, ionization potentials and static dipole polarizabilities of superheavy elements…
In the framework of density functional theory, the structural and magnetic properties of Fe$_{100-x}$Al$_x$ alloys (${5 \leq x \leq 25}$~at.\%) with the different structural order are investigated. Using the Korringa-Kohn-Rostoker Green's…
Beryllium (Be) alloys are indispensable in cutting-edge applications due to their unique advantages. However, the scientific understanding about their structure and property is deficient, which greatly restricts their applications within a…
We introduce a path-integral approach that allows to compute charge density oscillations in a Luttinger liquid with impurities. We obtain an explicit expression for the envelope of Friedel oscillations in the presence of arbitrary…
We develop a set of machine-learning interatomic potentials for elemental V, Nb, Mo, Ta, and W using the Gaussian approximation potential framework. The potentials show good accuracy and transferability for elastic, thermal, liquid, defect,…
Developing fast and accurate methods to discover intermetallic compounds is relevant for alloy design. While density-functional-theory (DFT)-based methods have accelerated design of binary and ternary alloys by providing rapid access to the…
We show that a deep-learning neural network potential (DP) based on density functional theory (DFT) calculations can well describe Cu-Zr materials, an example of a binary alloy system that can coexist in several ordered intermetallics and…
Understanding the mechanisms of hydrogen embrittlement (HE) is essential for advancing next-generation high-strength steels, thereby motivating the development of highly accurate machine-learning interatomic potentials (MLIPs) for the Fe-H…
Novel ordered intermetallic compounds have stimulated much interest. Ru-Al alloys are a prominent class of high-temperature structural materials, but the experimentally reported crystal structure of the intermetallic Ru2Al5 phase remains…
Short-range correlations in Ag-Pd alloys are investigated by analyzing the {\em ab initio} total energy of fcc based random Ag$_c$Pd$_{1-c}$. Since the information on the atomic interactions is incorporated in the energetics of alloys it is…
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic frameworks this quantity is hitherto unknown. We present a general…
Employing a recently developed technique of component weighted two particle Green's functions in the CPA of a binary substitutional alloy $A_cB_{1-c}$ we extend the existing theory of excitons in such media using a contact potential model…
A theoretical approach using ab initio calculations has been applied to study the interaction of an ultra-short laser pulse with the metal alloy Fe$_{0.72}$Cr$_{0.18}$Ni$_{0.1}$ (AISI 304). The electronic structure is simulated by taking…
The study of the properties of quantum particles in a periodic potential subject to a magnetic field is an active area of research both in physics and mathematics; it has been and it is still deeply investigated. In this review we discuss…
A method, recently devised to obtain analytical approximations to certain classes of integrals, is used in combination with the WKB expansion to derive accurate analytical expressions for the spectrum of quantum potentials. The accuracy of…