Related papers: Structural complexity in Prussian blue analogues
We use first-principles methods to study oxygen-octahedra rotations in ABO3 perovskite oxides. We focus on the short-period, perfectly antiphase or in-phase, tilt patterns that characterize most compounds and control their physical (e.g.,…
Nature hosts a wealth of materials showcasing intricate structures intertwining order, disorder, and hierarchy, delivering resilient multifunctionality surpassing perfect crystals or simplistic disordered materials. The engineering of such…
Emerging concepts for neuromorphic computing, bioelectronics, and brain-computer interfacing inspire new research avenues aimed at understanding the relationship between oxidation state and conductivity in unexplored materials. Here, we…
Clathrates are a class of inclusion compounds that offer various useful and surprising phenomena, including superconductivity, thermoelectricity, and the potential for high-density ion storage. Stability conditions within the…
We report on a construction for smectic blue phases, which have quasi-long range smectic translational order as well as three dimensional crystalline order. Our proposed structures fill space by adding layers on top of a minimal surface,…
Cathode materials undergo various phase transitions during the charge/discharge process, and the structural transitions significantly affect the battery performance. Although phonon properties can provide a direct clue for structural…
The electronic structure and magnetic properties of disordered Fe$_{x}$Pd$_{100-x}$ alloys $(50 < x < 85)$ are investigated in the framework of density functional theory using the full potential local orbital method (FPLO). Disorder is…
We present a forward prediction material screening framework designed to discover Pd-Cu alloys with improved B2 phase stability, thereby unlocking simultaneous $H_2$ generation and utilization. First, we trained CatBoost models with…
Pt electrocatalytic nanoparticles were deposited onto hybrid carriers composed of reduced graphene oxide (rGO)-transition metal hexacyanoferrate (Prussian Blue-PB) and the resulting system's electrochemical activity was investigated during…
Magnetic order in the thermally quenched photomagnetic Prussian blue analogue coordination polymer K0.27Co[Fe(CN)6]0.73[D2O6]0.27 1.42D2O has been studied down to 4 K with unpolarized and polarized neutron powder diffraction as a function…
Structural High Entropy Alloys (HEAs) are crucial in advancing technology across various sectors, including aerospace, automotive, and defense industries. However, the scarcity of integrated chemistry, process, structure, and property data…
The perovskite-like compounds ACu3Ru4O12 (A=Na,Ca,Sr,La,Nd) are studied by means of density functional theory based electronic structure calculations using the augmented spherical wave (ASW) method. The electronic properties are strongly…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…
Proteinaceous shells useful for various biomedical applications exhibit a wide range of anomalous structures that are fundamentally different from icosahedral viral capsids described by the Caspar-Klug paradigmatic model. Exploring the…
Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…
We study the Jacobian Poisson structures in any dimension invariant with respect to the discrete Heisenberg group. The classification problem is related to the discrete volume of suitable solids. Particular attention is given to dimension 3…
Disordered hyperuniform (DHU) materials are an emerging class of exotic heterogeneous material systems characterized by a unique combination of disordered local structures and a hidden long-range order, which endow them with unusual…
Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a…
Metal halide perovskites are multifunctional semiconductors with tunable structures and properties. They are highly dynamic crystals with complex octahedral tilting patterns and strongly anharmonic atomic behaviour. In the higher…
The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures.…