相关论文: The structure and composition statistics of 6A bin…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
Much of our understanding of complex structures is based on simplification: for example, metal-organic frameworks are often discussed in the context of "nodes" and "linkers", allowing for a qualitative comparison with simpler inorganic…
A theory of structure is formulated for systems of many structureless classical particles with stable local interactions in Euclidean space. Such systems are shown to have their structure in thermodynamic equilibrium determined exactly by a…
The 3D ternary Li$_2$GeO$_3$ compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The…
Large-scale computational surveys are increasingly used to map the landscape of stable crystalline materials. We report a high-throughput energy screening of inorganic crystals that enumerates binary and ternary compositions up to a…
This is a critical review of MAX-phase carbides and nitrides from an electronic-structure and chemical bonding perspective. This large group of nanolaminated materials is of great scientific and technological interest and exhibit a…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
Modeling the atomic structure of amorphous materials has long been a critical challenge in materials science. Recent advances in monolayer amorphous materials enable direct observation of their atomic structures, paving the way for a better…
As "2D" materials (i.e. materials just a few atoms thick) continue to gain prominence, understanding their symmetries is critical for unlocking their full potential. In this work, we present comprehensive tables that tabulate the rod group…
Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new…
A significant fraction of massive stars are found in multiple systems. The effect of binarity on stellar evolution is poorly constrained. In particular, the role of tides and mass transfer on surface chemical abundances is not constrained…
The exploration of the densest sphere packings is a fundamental problem in mathematics and a wide variety of sciences including materials science. We present our exhaustive computational exploration of the densest ternary sphere packings…
We present our exhaustive exploration of the densest ternary sphere packings (DTSPs) for 45 radius ratios and 237 kinds of compositions, which is a packing problem of three kinds of hard spheres with different radii, under periodic boundary…
We propose a new layered-ternary Ta4SiC3 with two different stacking sequences ({\alpha}- and {\beta}-phases) of the metal atoms along c axis and study their structural stability. The mechanical, electronic and optical properties are then…
The interior structure of arbitrary sets of quaternion units is analyzed using general methods of the theory of matrices. It is shown that the units are composed of quadratic combinations of fundamental objects having a dual mathematical…
Metal oxyfluorides constitute a broad group of chemical compounds with rich spectrum of crystal structures and properties. Here we predict, based on evolutionary algorithm approach, the crystal structure and selected properties of…
Using first principles calculations, the energetic stability of two-dimensional (2D) binary compounds $XY$ is investigated, where $X$ and $Y$ indicate the metallic element from Li to Pb in the periodic table. Here, 1081 compounds in the…
It has recently been shown that identical, isotropic particles can form complex crystals and quasicrystals. In order to understand the relation between the particle interaction and the structure, which it stabilizes, the phase behavior of a…
In Al2O3 suspensions, depending on the experimental conditions very different microstructures can be found, comprising fluid like suspensions, a repulsive structure, and a clustered microstructure. For technical processing in ceramics, the…