Related papers: Interconnection of point defect parameters in soli…
The configurational entropy is an indispensable tool to describe super-cooled liquids near the glass transition. Its calculation requires the enumeration of the basins in the potential energy landscape and when available, it reveals a…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
Plasmonic crystals are well known to have band structure including a bandgap, enabling the control of surface plasmon propagation and confinement. The band dispersion relation of bulk crystals has been generally measured by…
We show that the defect data parameters related to various defect processes, e.g., formation, migration, dielectric relaxation parameters, obey a universal law. In particular, the defect entropies scale with the defect enthalpies…
To understand the vibrational and configurational entropy effects for the stability of core-shell and solid-solution bimetallic nanoparticles, we theoretically investigated the excess energy of PdPt nanoparticles, adopting the (PdPt)201…
It is known that the equilibrium properties of open classical systems that are strongly coupled to a heat bath are described by a set of thermodynamic potentials related to the system's Hamiltonian of mean force. By adapting this framework…
We present analytical results for the time-dependent information entropy in exactly solvable two-state (qubit) models. The first model describes dephasing (decoherence) in a qubit coupled to a bath of harmonic oscillators. The entropy…
We explore the relationship between a machine-learned structural quantity (softness) and excess entropy in simulations of supercooled liquids. Excess entropy is known to scale well the dynamical properties of liquids, but this…
The electronic structure and dielectric properties of the diamond, body centered cubic diamond (bc8), and hexagonal diamond (lonsdaleite) phases of carbon are computed using density functional theory and many-body perturbation theory with…
This work analyzes different notions of entropy and its production in $ep$ and heavy-ion collisions, focusing on the early stages of the collision. To this end, the importance of phenomena such as quantum entanglement and decoherence in…
A combined experimental and numerical study on the variation of the elastic properties of defective single-crystal diamond is presented for the first time, by comparing nano-indentation measurements on MeV-ion-implanted samples with…
The nitrogen vacancy (NV) center in diamond, a well-studied, optically active spin defect, is the prototypical system in many state of the art quantum sensing and communication applications. In addition to the enticing properties intrinsic…
We report an experimental design where the position and resonance frequency of the Nitrogen Vacancy (NV) in a diamond are correlated with the room temperature. A simple model trained on the interpolated correlation data predicts both…
From the theory of topological defect formation proposed for the early universe, the so called Kibble mechanism, it follows that the density correlation functions of defects and anti-defects in a given system should be completely determined…
A rigorous understanding of the thermodynamic properties of point defects, namely vacancies and self-interstitials, is crucial for the discovery and screening of structural materials in clean energy applications. In this work, we extend a…
The ``Gibbs Paradox'' refers to several related questions concerning entropy in thermodynamics and statistical mechanics: whether it is an extensive quantity or not, how it changes when identical particles are mixed, and the proper way to…
We develop a rigorous framework for modelling the geometry equilibration of crystalline defects. We formulate the equilibration of crystal defects as a variational problems on a discrete energy space and establish qualitatively sharp…
The engineering of defects in diamond, particularly nitrogen-vacancy (NV) centers, is important for many applications in quantum science. A materials science approach based on chemical vapor deposition (CVD) growth of diamond and in-situ…
The celebrated antiferromagnetic phase transition was realized in a most recent optical lattice experiment for 3D fermionic Hubbard model [Shao {\it et al}., Nature {\bf 632}, 267 (2024)]. Despite the great achievement, it was observed that…
Dense, near-surface (within 10 nm) ensembles of nitrogen-vacancy (NV) centres in diamond are rapidly moving into prominence as the workhorse of a variety of envisaged applications, ranging from the imaging of fast-fluctuating magnetic…