Related papers: Microscopic Geometry Rules Ordering Tendency for M…
Bimetallic nanoparticles (often known as nanoalloys) with core-shell arrangement are of special interest in several applications, such as in optics, catalysis, magnetism and biomedicine. Despite wide interest in applications, the physical…
Switchable order parameters in ferroic materials are essential for functional electronic devices, yet disruptions of the ordering can take the form of planar boundaries or defects that exhibit distinct properties. Characterizing the…
We present an unrestricted Hartree-Fock computation of charge-ordering instabilities of two-dimensional metals with antiferromagnetic exchange interactions, allowing for arbitrary ordering wavevectors and internal wavefunctions of the…
We use first principles calculations to investigate how deviations from perfect chemical order affect the magneto-crystalline anisotropy energy (MAE) in L$1_0$ FeNi. We first analyze the local chemical environment of the Fe atoms in various…
Artificial perovskite-oxide nanostructures possess intriguing magnetic properties due to their tailorable electron-electron interactions, which are extremely sensitive to the oxygen coordination environment. To date, perovskite-oxide…
Recent studies on fully dielectric multilayered metamaterials have shown that the negligibly small nonlocal effects (spatial dispersion) typically observed in the limit of deeply subwavelength layers may be significantly enhanced by…
High-entropy alloys (HEAs) refer to alloys composed of five or more elements in equal or near-equal amounts or in an atomic concentration range of 5 to 35 atomic percent (at%). Different elemental ratios will affect the microstructures of…
Hydrogen embrittlement (HE) affects all major high-strength structural materials and as such is a major impediment to lightweighting e.g. vehicles and help reduce carbon-emissions and reach net-zero. The high-strength 7xxx series aluminium…
Resonant soft X-ray scattering was used to determine the presence of more subtle orderings not detected in standard structural analyses. By tuning to specific Co absorption edges, arrangements particular to the electronic states of those…
Many natural and engineered dynamical systems, including all living objects, exhibit signatures of what can be called spontaneous dynamical long-range order (DLRO). This order's omnipresence has long been recognized by the scientific…
Equiatomic TaNbHfZr refractory high-entropy alloys (HEAs) were synthesized by arc-melting. The HEAs were annealed at 1800{\deg}C for different times, at maximum up to 8 days. Their on average body-centered cubic (bcc), solid-solution…
In this paper we have considered a simple lattice gas model of chemisorbed monolayer which allows for the harmonic fluctuations of the bond length between the adsorbate atom and the surface site. The model also involves a short-ranged…
The single-site Korringa-Kohn-Rostoker Coherent Potential Approximation (KKR-CPA) ignores short range ordering present in disordered metallic systems. In this paper, we establish a new technique to fix this shortcoming by embedding an…
Grain boundaries have been shown to dramatically influence the behavior of relatively simple materials such as monatomic metals and binary alloys. The increased chemical complexity associated with multi-principal element alloys is…
The electronic and optical properties of (Zn,Mg)(S,Se) wide-gap solid solutions are studied using ab initio techniques and starting from the previously determined atomistic structure of the alloy. Compositional disorder is shown to close…
We consider partially ordered sets of combinatorial structures under consecutive orders, meaning that two structures are related when one embeds in the other such that `consecutive' elements remain consecutive in the image. Given such a…
Metal oxides such as VO$_2$ undergo structural transitions to low-symmetry phases characterized by intricate crystalline order, accompanied by rich electronic behavior. We derive a minimal ionic Hamiltonian based on symmetry and local…
Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space.…
High-entropy alloys (HEAs), and even medium-entropy alloys (MEAs), are an intriguing class of materials in that structure and property relations can be controlled via alloying and chemical disorder over wide ranges in the composition space.…
The electronic, magnetic, and thermodynamic properties of ordered and chemically disordered FeRh alloy is studied using ab-initio methods. The equiatomic Fe$_{50}$Rh$_{50}$ composition is reported for both ordered and disordered phases.…