Bao Zhao

TL;DR: In this paper, a spin-polarized density functional theory has been used to study the effects of vacancy defects on the magnetic properties of graphene, and a relation between the vacancy-induced magnetic moment and the size and shape of the vacancy clusters in graphene sheet was formulated.

TL;DR: In this paper, the growth of single-domain epitaxial Bi2Se3 films on InP(111)A substrate by molecular-beam epitaxy was reported, where the lattices of the substrate play the guiding role for a unidirectional crystalline film in the step-flow growth mode.

TL;DR: It is found that SOC plays an important role in determining the electronic properties of Bi(2)Te(2), promising a variety of potential applications in nanoelectronics and spintronics, and spin-orbit coupling (SOC) self-consistently with density-functional theory.

TL;DR: In this article, the stable configuration and the electronic and magnetic properties of Ge adsorption on defected graphene are studied by first-principles calculations, and it is shown that vacancy defect induced magnetism in graphene depends upon the characteristics of covalent bonding between C atoms near the vacancy site.

TL;DR: It is shown by first principles total energy calculations that aggregation of Ca atoms in Bi2 Se3 is driven by energy minimization and a preferential intercalation of Ca in the van der Waals gap between quintuple layers of Bi2Se3 induces reordering of atomic stacking and causes an increasing amount of stacking faults in film.