Showing papers by "Yifei Chen published in 2012"
TL;DR: In this article, the electronic structures and magnetic properties of Cr monodoped and (Cr, Al) codoped in ZnO were investigated using first-principles calculations based on density functional theory.
Abstract: Using first-principles calculations based on density functional theory, we investigated systematically the electronic structures and magnetic properties of Cr monodoped and (Cr, Al) codoped in ZnO. The results indicate that Cr monodoped in ZnO favors a spin-polarized state with a total magnetic moment of 7.50μB per supercell and the magnetic moment mainly comes from the unpaired 3d electrons of Cr atoms. In addition, it was found that the ferromagnetic exchange interaction between Cr atoms is short-ranged in Cr monodoped ZnO. Interestingly, the ferromagnetic stability can be enhanced significantly by codoping AlZn. We think that the enhancement of ferromagnetic stability should be attributed to the additional electrons introduced by AlZn codoping.
9 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 Fe 16 N 2 system and their unit cell volume dependence.
Abstract: Using first-principles calculations based on density functional theory, we investigated systematically the electronic structures and magnetic properties of Fe 16 N 2 system and their unit cell volume dependence. It has been found that total magnetic moment increases as increasing unit cell volume of Fe 16 N 2 . In addition, it also has been found that the d electron number on Fe I, Fe II and Fe III atoms decreases as increasing unit cell volume and the local magnetic moment on Fe atoms increases with the decrease of d electron number. The present study provides a clear insight into the numerous conflicting experimental results on the magnetic properties of Fe 16 N 2 system.
6 citations