相关论文: Structural complexity in Prussian blue analogues
Hexagonal SiGe is a promising material for combining electronic and photonic technologies. In this work, the energetic, structural, elastic and electronic properties of the hexagonal polytypes (2$H$, 4$H$ and 6$H$) of silicon and germanium…
Applying long wavelength periodic potentials on quantum materials has recently been demonstrated to be a promising pathway for engineering novel quantum phases of matter. Here, we utilize twisted bilayer boron nitride (BN) as a moir\'e…
We give a systematic approach to constructing non-reduced, locally Cohen-Macaulay schemes with reduced support a smooth projective variety. The hierarchy of such structures includes a lot of information about the underlying variety, its…
It is well known that many geometric properties of Schubert varieties of type $A$ can be interpreted combinatorially. Given two permutations $w,x\in S_n$ we give a combinatorial consequence of the property that the smooth locus of the…
A finite strain nonlinear constitutive model is presented to study the extreme mechanical behavior of a polyurethane-urea well suited for many engineering applications. The micromechanically- and thermodynamically based constitutive model…
In order to carefully address the interplay between substitutional disorder and spin-orbit-coupling in IV-VI alloys, we propose a novel theoretical approach that integrates the reliability of plane-wave based density-functional theory…
Oxygen octahedral distortions including tilts/rotations, deformations and off-centering in (layered) perovskites play the key role in their numerous functional properties. At the polar-centrosymmetric phase boundary in bi-layered perovskite…
Negatively charged boron vacancies (VB-) in hexagonal boron nitride (h-BN) are a rapidly developing qubit platform in two-dimensional materials for solid-state quantum applications. However, their spin coherence time (T2) is very short,…
Materials characterization remains a significant, time-consuming undertaking. Generally speaking, spectroscopic techniques are used in conjunction with empirical and ab-initio calculations in order to elucidate structure. These experimental…
The electronic structure of materials is fundamentally governed by their crystal symmetry. While most research on two-dimensional materials has focused on hexagonal lattices, such as graphene, hexagonal boron nitride, and transition metal…
We report on a construction for smectic blue phases, which have quasi-long range smectic translational order as well as long range cubic or hexagonal order. Our proposed structures fill space with a combination of minimal surface patches…
We introduce a version of Farber's topological complexity suitable for investigating mechanical systems whose configuration spaces exhibit symmetries. Our invariant has vastly different properties to the previous approaches of Colman-Grant,…
The paper describes some characteristics of the "P" curves for structural characterization of magnetic nano-particles suspensions (complex fluids, complex powders, complex composite materials, or living biological materials having magnetic…
Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…
The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…
The electronic structure of plutonium metal and its compounds pose a grand challenge for a fundamental understanding of the Pu-5$f$ electron character. For 30 years the plutonium chalcogenides have been especially challenging, and multiple…
We critically discuss the application of the Wertheim's theory to classes of complex associating fluids that can be today engineered in the laboratory as patchy colloids and to the prediction of their peculiar gas-liquid phase diagrams. Our…
Using density functional theory calculations, many researchers have predicted that various tungsten-nitride compounds WN$_x$ ($x$ > 1) will be "ultra-compressible" or "superhard", $i.e.$ as hard as or harder than diamond. These compounds…
Structural coloration by Rayleigh scattering is widespread in nature and holds a prominent place in various art objects over a broad period of time. Beyond the common statement that Rayleigh scattering is the primary mechanism behind the…
A scheme to calculate the electronic structure of systems having a spiral magnetic structure is presented. The approach is based on the KKR (Korringa-Kohn-Rostoker) Green's function formalism which allows in combination with CPA (Coherent…