Showing papers by "Yifei Chen published in 2011"
TL;DR: In this article, the first-principles method based on the density functional theory was used to investigate the ferromagnetic properties, electronic structures, and formation energies of Zn vacancy monodoping and (Zn vacancy, Li) codoped ZnO.
15 citations
TL;DR: In this paper, the electronic structures and magnetic properties of N monodoping and (Li, N) codoping in ZnO were investigated using first-principles calculations based on density functional theory.
13 citations
TL;DR: Using first-principles calculations based on density functional theory, Wang et al. as discussed by the authors investigated the electronic structures and magnetic properties of ZnO:Cu and found that the magnetic moment mainly localizes at the Cu atom and the rest mainly comes from the spin polarized O atoms.
Abstract: Using first-principles calculations based on density functional theory, we investigated systematically the electronic structures and magnetic properties of ZnO:Cu. The results indicate that Cu-doped ZnO prefers a ferromagnetic ground state and behaves like a half-metallic ferromagnet. The magnetic moment mainly localizes at Cu atom and the rest mainly comes from the spin polarized O atoms. It has been found that the ferromagnetic stability can be enhanced slightly by substituting an oxygen atom with one N atom; while the ferromagnetic stability can be weakened by replacing one O atom with a C atom. Due to absence of magnetic ion and the 100% spin polarization of the carriers in ZnO:Cu, one can expect that Cu-doped ZnO would be a useful half-metallic ferromagnet both in practical application and in theoretical studies.
9 citations
TL;DR: In this article, the electronic structures and magnetic properties of Fe 16 N 2 system and their pressure dependence were investigated by using first-principles calculations based on the density functional theory.
2 citations