相关论文: The structure and composition statistics of 6A bin…
We construct a minimalist model of RNA secondary-structure formation and use it to study the mapping from sequence to structure. There are strong, qualitative differences between two-letter and four or six-letter alphabets. With only two…
The paper gathers and unifies mechanical stability conditions for all symmetry classes of 3D and 2D materials under arbitrary load. The methodology is based on the spectral decomposition of the fourth-order stiffness tensors mapped to…
Coulomb plasmas crystallize in a number of physical systems, such as dusty plasmas, neutron star crusts, and white dwarf cores. The crystal structure of the one component and binary plasma has received significant attention in the…
Coherent structures emerge from the dynamics of many kinds of dissipative, externally driven, nonlinear systems, and continue to provoke new questions that challenge our physical and mathematical understanding. In one specific sub-class of…
Zincblende copper iodide has attracted significant interest as a potential material for transparent electronics, thanks to its exceptional light transmission capabilities in the visible range and remarkable hole conductivity. However,…
Using first-principles plane wave calculations, we investigate two dimensional honeycomb structure of Group IV elements and their binary compounds, as well as the compounds of Group III-V elements. Based on structure optimization and phonon…
The equilibrium structure and functional properties exhibited by brownmillerite oxides, a family of perovskite-derived structures with alternating layers of $B$O$_6$ octahedra and $B$O$_4$ tetrahedra, viz., ordered arrangements of oxygen…
Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal…
The motion of three-dimensional (3D) solitary waves and solitons in nonlinear crystal-like structures, such as photonic materials, is studied. It is demonstrated that collective excitations in these systems can be tailored to move in…
Computational searches for new materials are naturally turning from binary systems, to ternary and other multicomponent systems, and beyond. Here, we select the industrially-relevant metals titanium and aluminium and report the results of…
The structure of amorphous materials has been debated since the 1930's as a binary question: amorphous materials are either Zachariasen continuous random networks (Z-CRNs) or Z-CRNs containing crystallites. It was recently demonstrated,…
A fundamental characteristic of matter is its ability to form ordered structures under the right thermodynamic conditions. Predicting these structures - and their properties - from the attributes of a material's building blocks is the holy…
Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…
Recent advances in tools for crystal structure analysis enabled us to describe a new phenomenon in structural chemistry, which, to this day, has remained hidden. Here we describe a crystal structure with an incommensurate compositional…
Oxides with good p-type conductivity have been long sought after to achieve high performance all-oxide optoelectronic devices. Divalent Sn(II) based oxides are promising candidates because of their rather dispersive upper valence bands…
We have developed an efficient crystal structure prediction (CSP) method for desired chemical compositions, specifically suited for compounds featuring recurring molecules or rigid bodies. We applied this method to two metal chalcogenides:…
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…
We use ab initio global structural prediction, and specifically the minima hopping method, to explore the periodic table in search of novel oxide phases. In total, we study 183 different compositions of the form MXO2, where M=(Cu, Ag, Au)…
For more than 150 years the structure of the periodic system of the chemical elements has intensively motivated research in different areas of chemistry and physics. However, there is still no unified picture of what a periodic system is.…
We discuss certain ternary algebraic structures appearing more or less naturally in various domains of theoretical and mathematical physics. Far from being exhaustive, this article is intended above all to draw attention to these algebras,…