Related papers: Exploring the Complex Landscape of Entropy Stabili…
The use of a special quasirandom structure (SQS) is a rational and efficient way to approximate random alloys. A wide variety of physical properties of metallic and semiconductor random alloys have been successfully estimated by a…
Cerium-based lanthanide high-entropy oxides (LN-HEOs) are promising candidates for solid-state electrolyte (mass transport) applications due to their ability to accommodate high concentrations of oxygen vacancies while retaining a…
We investigate the local atomic and electronic structure, thermodynamic stability, and defect chemistry of $A_{6}B_{2}$O$_{17}$ ($A$ = Zr/Hf, $B$ = Nb/Ta) oxides using first-principles density functional theory (DFT) calculations. We…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
Ni-W based medium heavy alloys offer a promising pathway to bridge the density-strength gap between tungsten heavy alloys and ultrahigh-strength steels. In this study, the effects of W concentration on short-range order (SRO), deformation…
Resonant (elastic) soft x-ray scattering (RSXS) offers a unique element, site, and valence specific probe to study spatial modulations of charge, spin, and orbital degrees of freedom in solids on the nanoscopic length scale. It cannot only…
We introduce a novel approach, inspired from the theory of renewal processes, to determine the configurational entropy of ensembles of constrained configurations of particles on the one-dimensional lattice. The proposed method can deal with…
Band Structures and optical matrix elements of quantum wires(QWR's) made of short-period superlattices(SPS) with strain-induced lateral ordering(SILO) are investigated theoretically via an effective bond-orbital model(EBOM) combined with a…
High-entropy materials have emerged as a promising class of catalysts, driven by their high configurational entropy originating from structural disorder in single-phase multicomponent systems. Despite their potential, the catalytic…
Symbiotic solitons (SS) and quantum droplets (QD) are self-trapped localized modes emerging in binary Bose-gas mixtures with intra-component repulsion and inter-component attraction. We have shown that two-dimensional SS can be stabilized…
We introduce an exactly solvable lattice model that reveals a universal finite-size scaling law for configurational entropy driven purely by geometry. Using exact enumeration via Burnside's lemma, we compute the entropy for diverse 1D, 2D,…
Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric…
Local configurational disorder can have a dominating role in the formation of macroscopic functional responses in strongly correlated materials. Here, we use entropy-stabilization synthesis to create single crystal epitaxial ABO3 perovskite…
We present experimental evidence for the different mechanisms driving the fluctuations of the local density of states (LDOS) in disordered photonic systems. We establish a clear link between the microscopic structure of the material and the…
Correlated oxide heterostructures pose a challenging problem in condensed matter research due to their structural complexity interweaved with demanding electron states beyond the effective single-particle picture. By exploring the…
Analysis of nanoscale short-range chemical and/or structural order via (scanning) transmission electron microscopy (S/TEM) imaging is fundamentally limited by projection of the three dimensional sample, which averages informational along…
Recently it was discovered that altering the shape of the meta stable and unstable branches of an equation of state (EOS) can greatly improve the numerical accuracy of liquid and gas densities in the pseudopotential method. Inspired by this…
Control of order-disorder phase transitions is a fundamental materials science challenge, underpinning the development of energy storage technologies such as solid oxide fuel cells and batteries, ultra-high temperature ceramics, and durable…
Entanglement entropy in Deep Inelastic Scattering (DIS) from the DIS structure functions has emerged as a novel tool for probing observable quantities. The method proposed by Kharzeev-Levin to determine entanglement entropy in DIS from…
Entanglement entropies have revealed, in the last years, to be a powerful tool to extract information about the physics of condensed-matter systems. In the first part of this thesis, we show how to extract essential details about the…