The magnetic properties and clustering behaviors of the transition-metal (TM)-doped ZnO have been studied by first-principles calculations. We demonstrate the relationship between the types of TM (Co, Fe, Ni, and Cu) pairs and the energetic most stable configurations in ZnO:TM. Further calculations show that Co pairs have no tendency to form clusters, showing paramagnetic (PM) state in ZnO:Co samples in an equilibrium state and without excessive defects, as evidenced by various experiments, while ferromagnetic (FM) state is possible for the samples prepared under non-equilibrium conditions. Finally, systematical studies of a series of TM elements reveal different types of TM pairs in terms of clustering behaviors determined by spin-polarized and non-spin-polarized contributions: Co pairs and Fe pairs have no tendency to form clusters, showing PM and FM states, respectively, while Ni pairs and Cu pairs have a clustering tendency and show intrinsic FM ordering.

The structural, electronic, and magnetic properties of two-dimensional (2D) manganese dibromide (MnBr₂) and manganese diiodide (MnI₂) are investigated using first principles calculations. The dynamical and thermal stabilities of 2D MnBr₂ and MnI₂ have been illustrated from the phonon dispersion and molecular dynamic calculations. From the phonon dispersion, three Raman-active and three infrared-active vibration modes are found. The calculated formation energies and cleavage energies indicate that 2D MnBr₂ and MnI₂ are energetically stable and could be potentially obtained by exfoliation. The hybrid functional theory is employed to discover that 2D MnBr₂ and MnI₂ are wide gap semiconductors. The magnetic frustration is revealed by the calculation of magnetic exchange interaction and magnetocrystalline anisotropy interaction. By analyzing different magnetic orders, the relatively weak magnetic exchange is attributed to the competition of the direct exchange and the superexchange interaction.

The effect of adsorption of different light-element atoms on the electronic structures and optical properties of single-layered SnSe sheets are investigated using density-functional theory. The optimized structures of SnSe monolayers with the adatoms (H, Li, B, C, N, O and F) are calculated by full optimization method. We found that depending on the nature of the adatoms, SnSe monolayers can be designed to be either metal or semiconductor. With the decoration of H, Li, B, N or F adatoms, SnSe monolayers become metallic, either resulted from the formation of impurity bands (H, B and N) or the shifts of energy bands (Li and F). With the decoration of C or O adatoms, SnSe monolayers remain semiconducting, but the band structures change evidently, resulting in robust modulation of effective masses of charge carriers near band edges and optical absorption properties of the monolayers. Our calculated results demonstrate that the electronic and optical properties of SnSe monolayers can be tuned by adsorption of light-element adatoms which may be used in electrical and optical applications.