Novel structural building blocks in compounds could induce interesting physical and
chemical properties. Although phosphorus tends to form very different motifs, the existence …

In certain compounds of binary lanthanum monopnictides exhibiting a rocksalt crystal
structure, a phenomenon arises: larger average atomic mass, smaller acoustic phonon …

MgB2-type superconductors are of great interest in chemistry and condensed matter physics
due to their superconductivity dominated by the structural unit of graphene-like B. However …

Rare-earth-metal monopnictides have rich high-pressure structures, magnetism, and
topological properties, but there is still relatively little research related to them, especially in …

Metal phosphides have triggered growing interest for their exotic structures and striking
properties. Hence, within advanced structure search and first‐principle calculations, several …

MoSe 2 is a layered transition-metal dichalcogenide (TMD) with outstanding electronic and
optical properties, which is widely used in field-effect transistor (FET). Here the structural …

The exploration of superconductivity dominated by structural units is of great interest in
condense matter physics. MgB2, consisting of graphene-like B, becomes a typical …

Our structural prediction approach is based on a global minimization of free energy surfaces
merging ab initio total-energy calculations with CALYPSO (Crystal structure AnaLYsis by …