2008/04/22 by Bo Gu, Nejat Bulut, Sadamichi Maekawa
Chemistry · Materials Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Bound state #Crystal (programming language) #Crystal structure #Electronic band structure #Ferromagnetism #Heusler alloys: electronic and magnetic properties #Impurity #Magnetic semiconductor #Wurtzite crystal structure #ZnO doping and properties #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1063/1.3028262
published as J. Appl. Phys. 104, 103906(2008) · 8 pages, 5 figures
arxiv created 2008/04/22 · openalex publication_date 2008/11/15 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We study the ferromagnetism in the compound (Zn,Mn)O within the Haldane–Anderson impurity model by using the quantum Monte Carlo technique and the tight-binding approximation for determining the host band structure and the impurity-host hybridization. This computational approach allows us to determine how the host crystal structure influences the impurity bound state, which plays an important role in the development of the ferromagnetic (FM) correlations between the impurities. We find that the FM correlations are strongly influenced by the crystal structure. In particular, in p-type (Zn,Mn)O, we observe the development of FM correlations with an extended range at low temperatures for wurtzite and zinc-blende crystal structures. However, for the rocksalt structure, no FM correlations are observed between the impurities. In addition, in n-type ZnO with magnetic impurities, the impurity bound state and FM correlations are not found.