相关论文: Structural complexity in Prussian blue analogues
The issues related to the structure refinement of Pb(ZrxTi1-x)O3 (PZT) solid solutions are discussed. Particular attention is paid on the modelling of the co-existing phases in the vicinity of the morphotropic phase boundary (MPB), where…
Photoluminescence (PL) properties of materials containing transition-metal ions depend on a variety of structural factors such as electronic structure, site symmetry and neighbouring atoms. These factors play a crucial role for the…
In this paper, we'll hunt for ordered crystal structures that may be stable, and that would explain the brittleness of electrical steel. I.e we wish to find crystals with negative formation energy, if it turns out that these structures are…
Microscopic symmetries impose strong constraints on the elasticity of a crystalline solid. In addition to the usual spatial symmetries captured by the tensorial character of the elastic tensor, hidden non-spatial symmetries can occur…
Architected materials achieve unique mechanical properties through precisely engineered microstructures that minimize material usage. However, a key challenge of low-density materials is balancing high stiffness with stable deformability up…
Hexagonal boron nitride (h-BN) and graphite are structurally similar but with very different properties. Their combination in graphene-based devices meets now a huge research focus, and it becomes particularly important to evaluate the role…
In the perspective of homogenization theory, strain-gradient elasticity is a strategy to describe the overall behaviour of materials with coarse mesostructure. In this approach, the effect of the mesostructure is described by the use of…
The electron paramagnetic resonance (EPR) g factors g_x, g_y and g_z of the orthorhombic Cu^{2+}(1) site in fresh PrBa_{2}Cu_{3}O_{6+x} powders are theoretically investigated using the perturbation formulas of the g factors for a 3d^9 ion…
Complexions are phase-like interfacial features that can influence a wide variety of properties, but the ability to predict which material systems can sustain these features remains limited. Amorphous complexions are of particular interest…
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…
In this work, we reconsider the study of 2D materials involving double lattice structures associated with periodic polygons. In tessellated periodic representation, it appears two periodic polygons of $k$ sides of unequal side lengths at…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…
Optical aberrations have been studied for centuries, placing fundamental limits on the achievable resolution in focusing and imaging. In the context of structured light, the spatial pattern is distorted in amplitude and phase, often arising…
The strategic design of ferroelectric materials exhibiting robust and reversible spontaneous polarization remains a pivotal challenge in functional materials research. Here, A-site cation disorder engineering is employed in the n = 2…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
Palladium hydride is a model system for studying metal-hydrogen interactions. Yet, its bulk electronic structure has proven difficult to directly probe, with most studies to date limited to surface-sensitive photoelectron spectroscopy…
We present Vlasov-Poisson 3-D linear stability analysis of an initially planar electron hole structure, solving for the distribution function by integration along unperturbed orbits. The non-sinusoidal potential perturbation shape (parallel…
Faraday complexity describes whether a spectropolarimetric observation has simple or complex magnetic structure. Quickly determining the Faraday complexity of a spectropolarimetric observation is important for processing large, polarised…
Metal halide perovskites have shown great performance as solar energy materials, but their outstanding optoelectronic properties are paired with unusually strong anharmonic effects. It has been proposed that this intriguing combination of…