Zhifeng Liu

TL;DR: In this paper, the stable YN2 monolayer with octahedral coordination is a novel p-state Dirac half metal, which not only has a fully spin-polarized Dirac state, but also has the highest Fermi velocity (3.74 × 105 m/s) of the DHMs reported to date.

TL;DR: In this paper, the octahedral coordinated 1T-TaN2 monolayer is characterized by a first-principles computational search of thirty possible structures of transition-metal (TM) dinitride monolayers, a new emerging class of 2D materials.

TL;DR: In this paper, the authors demonstrate via first-principles calculations that the recently experimentally characterized endohedral silicon cage V@Si12 clusters can construct two types of single cluster sheets exhibiting hexagonal porous or honeycomb-like framework with regularly and separately distributed V atoms.

TL;DR: Based on first-principles calculations, a new type of two-dimensional (2D) material M2C3 (M = As, Sb, and Bi) showing an infinite hexagonal lattice, in which C atoms adopt sp2 hybridization and M atoms prefer three-fold coordination with lone pair electrons was proposed in this article.

TL;DR: In this paper, a family of ZnkOk (k = 12, 16) cluster-assembled solid phases with novel structures and properties has been characterized utilizing a bottom-up approach with density functional calculations.