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Chin. Phys. B, 2009, Vol. 18(3): 1253-1260    DOI: 10.1088/1674-1056/18/3/069
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

Local structure distortion and spin Hamiltonian parameters of oxide-diluted magnetic semiconductor Mn-doped ZnO

Yang Zi-Yuan(杨子元)
Department of Physics, Baoji University of Arts and Science, Baoji 721007, China
Abstract  The local structure distortion, the spin Hamiltonian (SH) parameters, and the electric fine structure of the ground state for Mn$^{2+}$(3d$^{5})$ ion in ZnO crystals are systematically investigated, where spin--spin (SS),  spin--other--orbit (SOO) and orbit--orbit (OO) magnetic interactions, besides the well-known spin--orbit (SO) coupling, are taken into account for the first time, by using the complete diagonalization method. The theoretical results of the second-order zero-field splitting (ZFS) parameter $D$, the fourth-order ZFS parameter ($a$-$F$), the Zeeman $g$-factors: $g_{//}$ and $g_{\bot}$, and the energy differences of the ground state: $\delta_{1}$ and  $\delta_{2}$ for Mn$^{2+}$ in Mn$^{2+}$: ZnO are in good agreement with experimental measurements when the three O$^{2-}$ ions below the Mn$^{2+}$ ion rotate by 1.085$^\circ$ away from the [111]-axis. Hence, the local  structure distortion effect plays an important role in explaining the spectroscopic properties of Mn$^{2+}$ ions in Mn$^{2+}$: ZnO crystals. It is found for Mn$^{2+}$ ions in Mn$^{2+}$: ZnO crystals that although the SO  mechanism is the most important one, the contributions to the SH parameters, made by other four mechanisms, i.e. SS, SOO, OO, and SO$\sim$SS$\sim$SOO$\sim$OO mechanisms, are significant and should not be omitted, especially  for calculating ZFS parameter $D$. 
Keywords:  Mn2+: ZnO crystal      spin Hamiltonian (SH) parameter      local structure distortion      magnetic interaction  
Received:  23 March 2008      Revised:  02 September 2008      Accepted manuscript online: 
PACS:  75.10.Dg (Crystal-field theory and spin Hamiltonians)  
  75.50.Pp (Magnetic semiconductors)  
  71.70.Ej (Spin-orbit coupling, Zeeman and Stark splitting, Jahn-Teller effect)  
Fund: Projects supported by the Science and Technology Foundation of Shaanxi Province, China (Grant No 2006K04-G29), the National Defense Foundation of China (Grant No EP060302), and the Key Research Foundation of Baoji University of Arts and Sciences, China (G

Cite this article: 

Yang Zi-Yuan(杨子元) Local structure distortion and spin Hamiltonian parameters of oxide-diluted magnetic semiconductor Mn-doped ZnO 2009 Chin. Phys. B 18 1253

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