Related papers: Finding merit in dividing neighbors
Discovery of the incommensurate structure in the element Ba under pressure 15 years ago was followed by findings of a series of similar structures in other compressed elements. Incommensurately modulated structures of the host-guest type…
The link between crystal and electronic structure is crucial for understanding structure-property relations in solid-state chemistry. In particular, it has been instrumental in understanding topological materials, where electrons behave…
The splitting of the principal peak in the structure factor of liquid water is commonly interpreted as evidence of a competition between two distinct local environments. Here, we show that this peak splitting arises from medium-range…
The tri-layered perovskite Sr4Rh3O10 is reported for the first time. High-pressure and high-temperature heating (6 GPa and 1500 C) brought about successful preparation of a polycrystalline sample of the expected member at n=3 of…
The magnetoelectric (ME) effects are caused by interactions of the electrical and magnetic subsystems in a solid. Among the applications of ME effects, there are methods of magnetic reversal under the influence of an electrostatic field and…
In this study, we present atomic models of nanoparticles exhibiting seventh-order rotational symmetry. We established that the point group symmetry of these objects corresponds to the dihedral group D7v. To gain a deeper understanding of…
Two-dimensional (2D) group V elemental materials have attracted widespread attention due to their nonzero band gap while displaying high electron mobility. Using first-principles calculations, we propose a series of new elemental bilayers…
SnTe, an archetypical topological crystalline insulator, often shows a transition from a highly symmetric cubic phase to a rhombohedral structure at low temperatures. In order to achieve the highly symmetric cubic phase at low temperatures…
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…
SnTe hosts ferroelectricity that competes with its weak non-trivial band topology: in the high-symmetry rocksalt structure--in which its intrinsic electric dipole is quenched--this material develops metallic surface bands, but in its…
The domain structure of a MnSb$_2$Te$_4$ single crystal with a Curie temperature $T_C \approx 45~K$ was studied using the high-resolution Bitter decoration technique. Magnetotransport measurements confirm a soft ferromagnetic ordering with…
Structural defects are ubiquitous in condensed matter, and not always a nuisance. For example, they underlie phenomena such as Anderson localization and hyperuniformity, and they are now being exploited to engineer novel materials. Here, we…
By tackling the challenge of extending transparent oxide semiconductors to Ge based oxides, we have found a not-yet-reported crystal structure, named $\beta$-SrGe$_2$O$_5$, which is composed of edge-sharing GeO$_6$ octahedra interconnected…
Electronic structures of MC where M is the alkali and alkaline earth metals with the rocksalt structure are calculated by full potential density functional codes. We find that the spin magnetic moment in the compounds is mainly contributed…
Ferroelectricity can exist in elemental phases as a result of charge transfers between atoms occupying inequivalent Wyckoff positions. We investigate the emergence of ferroelectricity in two-dimensional elemental materials with buckled…
Subgroup discovery (SGD) is presented here as a data-mining approach to help find interpretable local patterns, correlations, and descriptors of a target property in materials-science data. Specifically, we will be concerned with data…
Stacking faults and other topological defects in ferroics can have a significant influence on the electronic and mechanical properties of the material. Here, regular stacking faults in the tetragonal tungsten bronze material…
Single crystals of ZrAs1.4Se0.5 (PbFCl type structure) were grown by chemical vapour transport. While their thermodynamic and transport properties are typical for ordinary metals, the electrical resistivity exhibits a shallow minimum at low…
Our quest to design materials often envisions as a first step the conceptual decomposition of a material into meaningful atomic scale neighborhoods. The performance of the monolithic material is then seen to arise from the combined…
We introduce a model system of anisotropic colloidal `rocks'. Due to their shape, the bonding introduced via non-absorbing polymers is profoundly different from spherical particles: bonds between rocks are rigid against rotation, leading to…