Related papers: A general statistical framework for vacancy and se…
Lattices with a basis can host crystallographic defects which share the same topological charge (e.g.~the Burgers vector $\vec b$ of a dislocation) but differ in their microscopic structure of the core. We demonstrate that in insulators…
We develop a low-energy field theory for electrically charged crystals. Using the tools of fracton-elasticity duality, generalized to accommodate the magnetic 1-form symmetry of electromagnetism, we show how the elastic and electromagnetic…
Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…
The oxygen vacancy is a crucial intrinsic defect in metal-ultrathin oxide semiconductor heterostructures, and its formation at an interface is of great importance in determining the device performance and degradation. This paper presents an…
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential…
We introduce an analytical framework to calculate the values of key observables in a strongly disordered discrete time crystal (DTC) without fitting parameter. The perturbatively obtained closed-form formulae show quantitative agreement…
This chapter presents an innovative framework for the application of machine learning and data analytics for the identification of alloys or composites exhibiting certain desired properties of interest. The main focus is on alloys and…
Multi-principal element alloys (MPEAs) continue to garner interest as structural and plasma-facing materials due to their structure stability and increased resistance to radiation damage. Despite sensitivity of mechanical behavior to…
In phase transition dynamics involving symmetry breaking, topological defects can be spontaneously created but it is suppressed in a spatially inhomogeneous system due to the spreading of the ordered phase information. We demonstrate the…
We theoretically investigate the pure dephasing dynamics of two static impurity qubits embedded within a common environment of ultracold fermionic atoms, which are confined to one spatial dimension. Our goal is to understand how…
Using the density functional theory, we perform a full atomic relaxation of the bulk ferrite with 12.5%-concentration of monoatomic interstitial Cr periodically located at the edges of the bcc Fe$_\alpha$ cell. We show that structural…
The eigenstate thermalization hypothesis provides a framework for understanding thermalization in isolated quantum many-body systems by characterizing statistical properties of local observables in energy eigenstates. Here we demonstrate…
In this work, we propose a new approach based on positron annihilation spectroscopy to estimate the concentration of vacancy-type defects induced by self-ion irradiation in tungsten at room temperature, 500, and 700{\deg}C. Using…
Femtosecond laser written patterns at the surface of brittle materials may show a regenerative random transition from self-organized to disordered structures. Here, we show that this random intermittent behaviour carries relevant fracture…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…
Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…
A great many observables seen in intermediate energy heavy ion collisions can be explained on the basis of statistical equilibrium. Calculations based on statistical equilibrium can be implemented in microcanonical ensemble (energy and…
We propose a general mechanism for realizing athermal finite-energy-density eigenstates -- termed interference-caged quantum many-body scars (ICQMBS) -- which originate from exact many-body destructive interference on the Fock space graph.…
Refractory multi-principal element alloys (RMPEAs) represent a novel class of alloys characterized by an extensive compositional design space and the potential for exceptional mechanical performance under extreme conditions. While accurate…
Defects are a ubiquitous feature of ordered media. They have certain universal features, independent of the underlying physical system, reflecting their topological origins. While the topological properties of defects are robust, they…