Density functional theory calculations for a single Re impurity in silicon

Abstract

Density functional theory is applied to study the stability and magnetization of a single rhenium impurity in crystalline silicon. It is found that in the intrinsic silicon Re atoms should occupy the substitutional sites taking a net magnetic moment of 1 ${\ensuremath{\mu}}_{B}$. However, depending on the codoping-induced position of the Fermi level in the gap, the magnetization can disappear through the attraction of an extra electron by Re impurity. In $p$-type silicon the interstitial tetrahedral site of Re with zero magnetic moment might be also energetically favorable.