Related papers: All "roads" lead to rocksalt structure
In materials science, it is often assumed that ground state crystal structures predicted by density functional theory are the easiest polymorphs to synthesize. Ternary nitride materials, with many possible metastable polymorphs, provide a…
As the number of theoretically predicted materials continues to grow, it becomes increasingly important to assess not only their thermodynamic stability but also their kinetic viability under realistic synthesis conditions. In this study,…
Inorganic nitrides with wurtzite crystal structures are well-known semiconductors used in optoelectronic devices. In contrast, rocksalt-based nitrides are known for their metallic and refractory properties. Breaking this dichotomy, here we…
The IV-VI binary semiconductors and and column V elements crystalize in one of the three varieties derived from the cubic rocksalt structure. The rocksalt structure can be seen as a network of interpenetrating octahedra with an atom at the…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
Stable binary rare earth (RE) oxides are usually trivalent RE ion sesquioxides (RE2O3), that are highly insulating and either nonmagnetic or antiferromagnetic. On the other hand, rocksalt-type divalent RE ion monoxides (REOs) have been…
In this paper we address the characterization of the structure of condensed materials, periodic and non-periodic. Carrying out an extensive study of over 7000 different groundstate structures of a 2D lattice model of binary packing, we find…
Heat capacity, resistivity, and magnetic susceptibility measurements confirm bulk superconductivity in single crystals of BaIr$_2$P$_2$ (T$_c$=2.1K) and BaRh$_2$P$_2$ (T$_c$ = 1.0 K). These compounds form in the ThCr$_2$Si$_2$ (122)…
An ab initio pseudopotential method based on density functional theory, generalized gradient corrections to exchange and correlation, and projector-augmented waves is used to investigate structural, energetical, electronic and optical…
With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those, which have been…
Technetium, element 43, is the only radioactive transition metal. It occurs naturally on earth in only trace amounts. Experimental investigation of its possible compounds is thus inherently difficult and limited. Half of the…
The topological characteristics of photonic crystals have been the subject of intense research in recent years. Despite this, the basic question of whether photonic band topology is rare or abundant -- i.e., its relative prevalence --…
The behaviour of alkaline carbonates at high pressure is poorly understood. Indeed, theoretical and experimental investigations of general trends of pressure induced structural changes appear in the literature only sporadically. In this…
Bulk solid state synthesis of nitride materials usually leads to thermodynamically stable, cation-ordered crystal structures, whereas thin film synthesis tends to favor disordered, metastable phases. This dichotomy is inconvenient both for…
The electronic and magnetic properties of bulk and (1 1 1) surfaces for MP (M=K ans Rb) in rocksalt structure have been investigated by employing first-principle calculations. The results reveal that the compounds are half-metallic…
The goal of this work is to investigate the optimality of the $d$-dimensional rock-salt structure, i.e., the cubic lattice $V^{1/d}\mathbb{Z}^d$ of volume $V$ with an alternation of charges $\pm 1$ at lattice points, among periodic…
We have systematically studied the mechanical stability of all noble metal carbides with the rock-salt structure by calculating their elastic constants within the density function theory scheme. It was found that only four carbides (RuC,…
Be-B/B-Ta based compounds are very attractive to researchers because of their high density and ultra-hardness. But ternary Be-B-Ta compounds are neither synthesized nor predicted. In this paper, variable composition evolutionary crystal…
Sodium chloride (NaCl), or rocksalt, is well characterized at ambient pressure. Due to the large electronegativity difference between Na and Cl atoms, it has highly ionic chemical bonding, with stoichiometry 1:1 dictated by charge balance,…
On the basis of ab-initio pseudopotential calculations, we study structural, magnetic, dynamical, and mechanical properties of the hypothetical CaC ionic compound in the rock-salt (RS), B2, zinc-blende (ZB), wurtzite (WZ), NiAs (NA),…