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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:δ1 and δ2 for Mn2+ in Mn2+:ZnO are in good agreement with experimental measurements when the three O2-ions below the Mn2+ ion rotate by 1.085° 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.
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 ) 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 (aF), the Zeeman g-factors: g // and g⊥, and the energy differences of the ground state: δ1 and δ2 for Mn2 + in Mn2 +: ZnO are in good agreement with experimental measurements when the three O2-ions below the Mn2 + ions rotate by 1.085 ° away from the [111] -axis .ence, 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 t he most important one, the contributions to the SH parameters, made by other four mechanisms, ie SS, SOO, OO, and SO-SS-SOO-OO mechanisms, are significant and should not be omitted, especially for calculating ZFS parameter D.