Guoying Gao

TL;DR: The preferred 2D boron on weaker interacting Au is nonplanar with significant buckling and numerous polymorphs as in vacuum, whereas on more reactive Ag, Cu, and Ni, the polymorphic energy degeneracy is lifted and a particular planar structure is found to be most stable.

TL;DR: In this article, the electronic structure and magnetism of hypothetical MC (Mg, Ca, Sr, and Ba) compounds with the zinc-blende (ZB) crystal structure were investigated using the first-principles linearized augmented plane-wave method based on density functional theory.

TL;DR: These investigations suggest that, unlike monolayers graphene, monolayer MXenes Ti2C and Ti2N without vacancy, doping or external electric field exhibit intrinsic magnetism, especially the half-metallic ferromagnetism and spin gapless semiconductivity, which will stimulate further studies on possible spintronic applications for new two-dimensional materials of MXenes.

TL;DR: In this article, a quaternary Heusler half-metallic ferromagnets CoFeCrZ was designed and its first-principles calculations showed that, within a generalized gradient approximation for the electronic exchange correlation functional, both CoFeFeCrGa and CoFeGe are nearly halfmetals.

TL;DR: High-pressure structures of germane (GeH4) are explored through ab initio evolutionary methodology to reveal a metallic monoclinic structure of C2/c (4 molecules/cell), which consists of layerlike motifs containing novel "H2" units.