Related papers: All "roads" lead to rocksalt structure
Crystal structure prediction methods and first-principles calculations have been used to explore low-energy structures of carbon monoxide (CO). Contrary to the standard wisdom, the most stable structure of CO at ambient pressure was found…
Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure prediction methods, which rely solely on energetic factors to…
Density functional theory calculations demonstrate that rocksalt MgN is a magnetic material at the verge of half-metallicity, with an electronic structure robust against strong correlations and spin-orbit interaction. Furthermore the…
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…
We use ab initio pseudopotential total energy calculations with a plane wave basis set to investigate the structural energetics of various phases of polymorphic NbN. Particular attention is given to its recently discovered superconducting…
Using a fast and accurate neural network potential we are able to systematically explore the energy landscape of large unit cells of bulk magnesium oxide with the minima hopping method. The potential is trained with a focus on the…
The BaAl$_4$ prototype crystal structure is the most populous of all structure types, and is the building block for a diverse set of sub-structures including the famous ThCr$_2$Si$_2$ family that hosts high-temperature superconductivity and…
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…
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…
We systematically study the pristine and doped chromium arsenide (CrAs) in six different crystal structures to investigate the structural, magnetic, and optical properties for real applications by first-principles calculations. First, we…
Transition-metal-based carbides (TMCs), renowned for their exceptional hardness, mechanical strength, and thermal properties, have recently emerged as promising candidates for topological superconductivity. In this study, we synthesized ReC…
Employing ab initio calculations, we discuss chemical, mechanical, and dynamical stability of MoN-TaN solid solutions together with cubic-like MoN/TaN superlattices, as another materials design concept. Hexagonal-type structures based on…
The fundamental principles underlying the arrangement of elements into solid compounds with an enormous variety of crystal structures are still largely unknown. This study presents a general overview of the structure types appearing in an…
Under normal conditions, bulk crystals of BiScO$_3$ , BiCrO$_3$, BiMnO$_3$, BiFeO$_3$, and BiCoO$_3$ present three very different variations of the perovskite structure: an antipolar phase, a rhombohedral phase with a large polarization…
Although Niobium is a well characterized material it still shows some anomalies that are not yet understood. Therefore we revisit its metastable phases using density functional theory. First, we systematically compare energies and ground…
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…
Series of metastable Me1-xZnxO solid solutions (Me = Ni2+, Co2+, Fe2+, Mn2+) with the rocksalt (rs) crystal structure have been synthesized from the binary oxides by quenching from 7.7 GPa and 1450-1650 K. Phase composition of the samples,…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
Carbon mineralization in basaltic rocks may offer rapid, permanent \ce{CO2} storage, yet fundamental controls on reactive transport and precipitation patterns remain poorly understood. This study integrates flow-through experiments at…
Superconducting materials with a nontrivial band structure are potential candidates for topological superconductivity. Here, by combining muon-spin rotation and relaxation ($\mu$SR) methods with theoretical calculations, we investigate the…