The effect of d and f states of ytterbium on the electronic and magnetic properties of Al1−xYbxN: DFT+U study

Abstract

Using density functional theory combined LSDA+U method, the structural, electronic and magnetic behaviors of ytterbium implanted in wurtzite AlN were investigated. Low formation energy shows that Yb atom favors to substitute for Al site and to confirm this stability, the adsorption energy has been calculated. It is found that Al[Formula: see text]Yb[Formula: see text]N possesses a semiconductor behavior. The magnetic moment 0.9891 [Formula: see text] per molecule principally comes from Yb ion with small contribution from the Al and N atoms. We predict that Yb ions order ferromagnetically in AlN. The hybridization between the f orbital of the Yb atom and the p orbital of the N atom is also observed. We see that AlN:Yb will be among the good candidates for spintronic applications.