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Studies of EPR g factors of the isoelectronic 3d series Cr, Mn and Fe in SrTiO3 crystals
Authors:Wen-Chen Zheng  Xiao-Xuan Wu
Institution:a Department of Material Science, Sichuan University, Chengdu 610064, People's Republic of China
b Department of Physics, Civil Aviation Flying Institute of China, Guanghan 618307, People's Republic of China
c International Center for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, People's Republic of China
d Surface Physics Laboratory, National Key Lab, Fudan University, Shanghai 200433, People's Republic of China
Abstract:The g-shifts Δg(=ggs, where gs≈2.0023 is the free-ion value) of the isoelectronic 3d3 series Cr3+, Mn4+ and Fe5+ in SrTiO3 crystals are calculated from the high-order perturbation formula based on the cluster approach for 3d3 ion in cubic octahedral site. The formula includes not only the contribution from the crystal-field (CF) mechanism, but also that from the charge-transfer (CT) mechanism (which is omitted in the CF theory). From the calculations, it is found that the contribution ΔgCT from the CT mechanism in sign is contrary to the corresponding ΔgCF from the CF mechanism and the relative importance of CT mechanism (characterized by |ΔgCTgCF|) increases with the increasing valence state (and hence the atomic number) of 3d3 ion. The positive g-shift Δg of SrTiO3:Fe5+ is due mainly to the contribution of CT mechanism. So, for the explanations of g factors of the high valence state 3dn ions (e.g. Mn4+ and Fe5+) in crystals, the contributions from both CF and CT mechanisms should be taken into account.
Keywords:76  30Fc  71  70Ch  78  50Ec  71  55Ht
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