相关论文: Lattice charge models and core level shifts in dis…
The distribution of local charge excesses (DLC) in metallic alloys, previously obtained as a result of the analysis of order N electronic structure calculations, is derived from a variational principle. A phenomenological Charge Excess…
In alloys exhibiting substitutional disorder, the variety of atomic environments manifests itself as a `disorder broadening' in their core level binding energy spectra. Disorder broadening can be measured experimentally, and in principle…
Various fields such as mechanical engineering, materials science, etc., have seen a widespread use of linear elastic fracture mechanics (LEFM) at the continuum scale. LEFM is also routinely applied to the atomic scale. However, its…
The present study aims at further development of covariant energy density functionals (CEDFs) towards more accurate description of binding energies across the nuclear chart. For the first time, infinite basis corrections to binding energies…
Some issues that arise when modeling elastic energy for binary alloys are discussed within the context of a Keating model and density functional calculations. The Keating model is based on atomistic modeling of elastic interactions in…
High entropy alloys present a new class of disordered metals which hold promising prospects for the next generation of materials and technology. However, much of the basic physics underlying these robust, multifunctional materials -- and…
The atomic cluster expansion (ACE) efficiently parameterizes complex energy surfaces of pure elements and alloys. Due to the local nature of the many-body basis, ACE is inherently local or semilocal for graph ACE. Here, we employ…
The electrical double layer (EDL) is fundamental to the operation of devices for electrochemical energy storage and conversion. Existing models of EDL in solid electrolytes focus predominantly on the space charge layer and lack a complete…
The Embedded-Atom Model (EAM) provides a phenomenological description of atomic arrangements in metallic systems. It consists of a configurational energy depending on atomic positions and featuring the interplay of two-body atomic…
A quantitative description of the configurational part of the total energy of metallic alloys with substantial atomic size difference cannot be achieved in the atomic sphere approximation: It needs to be corrected at least for the multipole…
A simple analytic model of point-ion electrostatics has been previously proposed in which the magnitude of the net charge q_i on each atom in an ordered or random alloy depends linearly on the number N_i^(1) of unlike neighbors in its first…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
This paper introduces the Chemical Environment Modeling Theory (CEMT), a novel, generalized framework designed to overcome the limitations inherent in traditional atom-centered Machine Learning Force Field (MLFF) models, widely used in…
We consider different disordered lattice models composed of $M$ linear chains glued together in a star-like manner, and study the scaling of the entanglement between one arm and the rest of the system using a numerical strong-disorder…
There is a broad interest in enhancing the strength of light-atom interactions to the point where injecting a single photon induces a nonlinear material response. Here, we show theoretically that sub-Doppler-cooled, two-level atoms that are…
The all-order correlation potential method of accurate atomic structure calculations for atoms with one external electron is extended to include one more class of correlation diagrams to all orders. These are the so-called ladder diagrams…
A relativistic version of the effective charge model for computation of observable characteristics of multi-electron atoms and ions is developed. A complete and orthogonal Dirac hydrogen basis set, depending on one parameter -- effective…
Electronic structure calculations performed on very large supercells have shown that the local charge excesses in metallic alloys are related through simple linear relations to the local electrostatic field resulting from distribution of…
An elastic anomaly, observed in the heavy Fermi liquid state of Ce alloys (for example, CeCu_6 and CeTe), is analyzed by using the infinite-U Anderson lattice model. Four atomic energy levels are assumed for f-electrons. Two of them are…
Recent advances in scanning transmission electron and scanning tunneling microscopies allow researchers to measure materials structural and electronic properties, such as atomic displacements and charge density modulations, at an Angstrom…