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Local structure distortion and spin Hamiltonian parameters of oxide-diluted magnetic semiconductor Mn-doped ZnO
杨子元
2009 (3):
1253-1260.
doi: 10.1088/1674-1056/18/3/069
摘要
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The local structure distortion, the spin Hamiltonian (SH)
parameters, and the electric fine structure of the ground state for
Mn2+(3d5) 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⊥, and the energy differences of
the ground state: \delta1 and \delta2 for Mn2+ in
Mn2+: ZnO are in good agreement with experimental measurements
when the three O2- ions below the Mn2+ ion rotate by
1.085o away from the [111]-axis. Hence, the local structure
distortion effect plays an important role in explaining the
spectroscopic properties of Mn2+ ions in Mn2+: ZnO
crystals. It is found for Mn2+ ions in Mn2+: 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~SS~SOO~OO mechanisms, are
significant and should not be omitted, especially for calculating
ZFS parameter D.
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