Related papers: Structural complexity in Prussian blue analogues
Group theory and density functional theory methods are combined to obtain compact and accurate $k\cdot p$ Hamiltonians that describe the bandstructures around the $K$ and $\Gamma$ points for the 2D material hexagonal boron arsenide (h-BAs)…
This work demonstrates that the convex hull of formation energies for solid compounds involving elements from hydrogen to uranium admits a remarkably simple description over the 92-dimensional space of chemical compositions, despite the…
The emerging ferroelectric properties of two-dimensional (2D) heterostructures are at the forefront of science and prospective technology. In moir\'e bilayers, twisting or heterostructuring causes local atomic reconstruction, which even at…
Boron nitride (BN) is a material with outstanding technological promise because of its exceptional thermochemical stability, structural, electronic and thermal conductivity properties, and extreme hardness. Yet, the relative thermodynamic…
Using first-principles calculations based on density functional theory, we probe the electronic and magnetic properties of X$_{2}$PtGa (X being Cr, Mn, Fe, Co) Heusler alloys. Our calculations predict that all these systems possess inverse…
Disordered heterostructures stand as a general description for compounds that are part of homologous series such as bismuth chalcogenides. In device engineering, van der Waals epitaxy of these compounds is very promising for applications in…
A brief review on some recent progresses in our understanding of multi-quark components in baryons is presented. The multi-quark components in baryons seem to be mainly in colored quark cluster configurations rather than in ``meson cloud''…
The emerging interest in van der Waals heterostructures as new materials for opto-electronics and photonics poses questions about their stability and structure-property relations. In the framework of density-functional and many-body…
Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…
Model building with rigid D6-branes on the Type IIA orientifold on T6/Z2xZ6' with discrete torsion is considered. The systematic search for models of particle physics is significantly reduced by proving new symmetries among different…
Spin defects in atomically thin two-dimensional (2D) materials such as hexagonal boron nitride (hBN) attract significant attention for their potential quantum applications. The layered host materials not only facilitate seamless integration…
With the example of hexagonal boron nitride, we demonstrate how the character of electron-hole (e-h) pairs in van der Waals bound low-dimensional systems is driven by layer stacking. Four types of excitons appear, with either a two- or…
Atomically thin metallenes have properties attractive for applications, but they are intrinsically unstable and require delicate stabilization in pores or other nano-constrictions. Substrates provide solid support, but metallenes' wanted…
Two-dimensional colloidal suspensions subject to laser interference patterns with decagonal symmetry can form an Archimedean-like tiling phase where rows of squares and triangles order aperiodically along one direction [J. Mikhael et al.,…
Plutonium dihydride and trihydride show strikingly similar crystal structures when viewed as close-packed Pu planes with ABC and AB stacking, respectively. The similarity serves as a framework for density functional theory (DFT)…
A theoretical study of Bragg diffraction by an enantiomorphic pair of structures should apply to patterns gathered on beta-Mn using resonance enhanced x-ray diffraction. The chiral polymorph of manganese, and structurally related compounds,…
Understanding the spatial arrangements of atom-centered coordination octahedra is crucial for relating structures to properties for many materials families. Traditional case-by-case inspection becomes a prohibitive task for discovering…
Several organic cations have been used to passivate perovskite films; however, selecting the optimal cation remains challenging. In this work, we carried out density functional theory calculations to understand the effects induced by 17…
A reflection-asymmetric deformed oscillator potential is analysed from the classical and quantum mechanical point of view. The connection between occurrence of shell structures and classical periodic orbits is studied using the ''removal of…
Brittle topologically close-packed precipitates form in many advanced alloys. Due to their complex structures little is known about their plasticity. Here, we present a strategy to understand and tailor the deformability of these complex…