Related papers: Structural complexity in Prussian blue analogues
Boron nitride (BN) is a structurally versatile insulator since it can be found in several crystalline structures with interesting mechanical and electrical properties, making this material attractive for technological applications. Seeking…
Amorphous red phosphorus (a-P) is one of the remaining puzzling cases in the structural chemistry of the elements. Here, we elucidate the structure, stability, and chemical bond-ing in a-P from first principles, combining machine-learning…
The electronic structure of the nitrogenase metal cofactors is central to nitrogen fixation. However, the P-cluster and iron molybdenum cofactor, each containing eight irons, have resisted detailed characterization of their electronic…
We present a detailed appraisal of the optical and plasmonic properties of ordered alloys of the form Au$_{x}$Ag$_{y}$Cu$_{1-x-y}$, as predicted by means of first-principles many-body perturbation theory augmented by a semi-empirical…
The relative orientation of successive sheets, i.e. the stacking sequence, in layered two-dimensional materials is central to the electronic, thermal, and mechanical properties of the material. Often different stacking sequences have…
This work explores the complexity and nonlinearity of seven different colloidal suspensions-Au, ferrofluid, TiO2}, ZnO, g-C3N4, MXene, and PEDOT:PSS-when electrically stimulated with fractal, chaotic, and random binary signals. The recorded…
We investigate bulk structural properties of tetravalent associating particles within the framework of classical density functional theory, building upon Wertheim's thermodynamic perturbation theory. To this end, we calculate density…
Vibration attenuation has played a crucial role in engineering structure, wherein metamaterials have found escalated usage. These structures can be cleverly built to be lightweight and have negative mass properties, which can attenuate…
We show that the existence of algebraic forms of quantum, exactly-solvable, completely-integrable $A-B-C-D$ and $G_2, F_4, E_{6,7,8}$ Olshanetsky-Perelomov Hamiltonians allow to develop the {\it algebraic} perturbation theory, where…
We present here an augmented space recursive technique in the k-representation which include diagonal, off-diagonal and the environmental disorder explicitly : an analytic, translationally invariant, multiple scattering theory for phonons…
Chalcogenide perovskites, particularly II-IV ABS3 compounds, are a promising class of materials for optoelectronic applications. However, these materials frequently exhibit instability in two respects: 1) a preference for structures…
Materials with coupled or competing order parameters display highly tunable ground states, where subtle perturbations reveal distinct electronic and magnetic phases. These phases generally are underpinned by complex crystal structures, but…
This paper presents a set of general strategies for the analysis of structure in amorphous materials and a general approach to assessing the utility of a selected structural description. Measures of structural diversity and utility are…
We present a scheme to categorize the structure of different layered phosphorene allotropes by mapping their non-planar atomic structure onto a two-color 2D triangular tiling pattern. In the buckled structure of a phosphorene monolayer, we…
The unprecedented structural flexibility and diversity of inorganic frameworks of layered hybrid halide perovskites (LHHPs) rise up a wide range of useful optoelectronic properties thus predetermining the extraordinary high interest to this…
Using density functional theory calculations, we have examined the structural stability, electronic, magnetic and optical properties of rectangular shaped quantum dots (QDs) of graphene (G), Boron Nitride (BN) and their hybrids. Different…
A systematic theoretical study of two PbTe-based ternary alloys, Pb1-xCdxTe and Pb1-xMnxTe, is reported. First, using ab initio methods we study the stability of the crystal structure of CdTe - PbTe solid solutions, to predict the…
A definition of structural diversity, adapted from the biodiversity literature, is introduced to provide a general characterization of structures of condensed matter. Using the Favored Local Structure (FLS) lattice model as a testbed, the…
Heusler alloys with $Ni-Mn-Cu$ (all d-transition metal) composition have been studied; equilibrium structures for different magnetic configurations are found. Elastic constants and tetragonal distortion are analyzed. Distortion effect on…
Amorphous phosphorus (a-P) has long attracted interest because of its complex atomic structure, and more recently as an anode material for batteries. However, accurately describing and understanding a-P at the atomistic level remains a…