caa a22 4500 605545189 CHVBK 20210128100934.0 cr unu---uuuuu 210128e20150101xx s 000 0 eng 10.1007/s00723-014-0618-3 doi (NATIONALLICENCE)springer-10.1007/s00723-014-0618-3 Investigations of Spin-Hamiltonian Parameters and Local Structures for the Isoelectronic 3 d 3 Ions Cr3+, Mn4+ and Fe5+ Centers in BaTiO3 Crystals [Elektronische Daten] [Xiao-Xuan Wu, Wen-Chen Zheng] The spin-Hamiltonian parameters (g factors g //, g ⊥ and zero-field splitting D) of the isoelectronic 3d 3 ions Cr3+, Mn4+ and Fe5+ in rhombohedral phase of BaTiO3 are calculated from the high-order perturbation formulas based on the two-mechanism model, where the contributions to spin-Hamiltonian parameters due to both the crystal-field (CF) mechanism concerning the interaction of CF excited states with ground state and the charge-transfer (CT) mechanism concerning that of CT excited states with ground state are contained. The calculated results are in reasonable agreement with the experimental values. The calculations indicate that the relative importance of CT mechanism increases with the increasing valence state of 3d 3 ions and that the fact of $$g_{i} (i = {//}, \bot ) > g_{e} ( \approx 2.0023$$ g i ( i = / / , ⊥ ) > g e ( ≈ 2.0023 , the free-electron g value) for Fe5+ in BaTiO3 is due to the contributions of CT mechanism being larger than those of CF mechanism. So, for the high valence state d n ions in crystals, the rational explanations of spin-Hamiltonian parameters should take both CF and CT mechanisms into account. The local trigonal distortions (characterized by the off-center displacements $$\varDelta$$ Δ z of 3d 3 ions) of 3d 3 impurity centers in BaTiO3 crystals are also estimated. These trigonal distortions differ not only from that in the host BaTiO3 crystal, but also from impurity to impurity. Springer-Verlag Wien, 2014 Wu Xiao-Xuan Department of Physics, Civil Aviation Flight University of China, 618307, Guanghan, People's Republic of China aut Zheng Wen-Chen Department of Material Science, Sichuan University, 610064, Chengdu, People's Republic of China aut Applied Magnetic Resonance Springer Vienna 46/1(2015-01-01), 85-93 0937-9347 46:1<85 2015 46 723 https://doi.org/10.1007/s00723-014-0618-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00723-014-0618-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Wu Xiao-Xuan Department of Physics, Civil Aviation Flight University of China, 618307, Guanghan, People's Republic of China aut NATIONALLICENCE 700 1- Zheng Wen-Chen Department of Material Science, Sichuan University, 610064, Chengdu, People's Republic of China aut NATIONALLICENCE 773 0- Applied Magnetic Resonance Springer Vienna 46/1(2015-01-01), 85-93 0937-9347 46:1<85 2015 46 723