Abstract
AbstractThe electronic structure and magnetic properties of ZnTe thin film doped with 3d transition metals (TM = Cr and Mn) have been studied by ab initio calculations. Calculations with full geometry optimization for (Zn,TM)Te supercell are carried out by varying the sites TM atoms occupy. We show that the ferromagnetic (FM) phase of (Zn,Cr)Te thin film is energetically preferable state irrespective of the site occupation of the Cr atom, whereas the situation is reversed for the case of (Zn,Mn)Te. We also demonstrate the ground state of (Zn,Mn)Te film changes from antiferromagnetic (AFM) to FM when codoped with N. A careful analysis of the electronic structure reveals that the hybridization between Cr 3d (Mn 3d) and Te 5p (N 2p) states in (Zn,Cr)Te [(Zn,Mn)Te codoped with N] thin film is found to be responsible for the FM coupling. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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