Theoretical investigations of the EPR parameters for Cr3+ and Mn4+ ions in PbTiO3 crystals

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	Theoretical investigations of the EPR parameters for Cr3+ and Mn4+ ions in PbTiO3 crystals
	W. Xiao-Xuan; Z. Wen-Chen; F. Wang
	2008
发表期刊	Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
ISSN	1386-1425
卷号	69 期号:2 页码:498-502
摘要	The complete high-order perturbation formulas of EPR parameters (g factors g(\|\|), g(perpendicular to) and zero-field splitting D), containing the crystal-field (CF) mechanism and charge-transfer (CT) mechanism (the latter is omitted in crystal-field theory which is often used to study the EPR parameters), are established from a cluster approach for 3d(3) ions in tetragonal octahedral sites. According to the calculations based on these formulas, the EPR parameters g(\|\|), g(perpendicular to) and zero-field splitting D for Cr3+ and Mn4+ ions in PbTiO3 crystals are explained reasonably. The calculations show that (i) the sign of g-shift Delta g(CT)(i) (=g(i) -g(s), where g(s) = 2.0023 is free-electron value and i = \|\| and perpendicular to) in CT mechanism is opposite to, but that of D-CT is the same as, the corresponding signs in the CF mechanism and (ii) the relative importance of CT mechanism for the high valence state 3d(3) ion (e.g., Mn4+) is large and so the contributions to EPR parameters from CT mechanism should be taken into account. The different sign of splitting D and the different defect structure for Cr3+ and Mn4+ impurity centers in PbTiO3 crystals are also suggested from the calculations. The results are discussed. (C) 2007 Elsevier B.V. All rights reserved.
部门归属	[xiao-xuan, wu; wen-chen, zheng; wang, fang] sichuan univ, dept mat sci, chengdu 610064, peoples r china. [xiao-xuan, wu] civil aviat flying inst china, dept phys, guanghan 618307, peoples r china. [xiao-xuan, wu; wen-chen, zheng] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;wen-chen, z (reprint author), sichuan univ, dept mat sci, chengdu 610064, peoples r china;zhengwc1@163.com
关键词	Electron Paramagnetic Resonance Charge-transfer Mechanism Crystal- And Ligand-field Theory Pbtio3 Cr3++ Mn4++ Electron-paramagnetic-resonance Atomic Screening Constants Temperature-dependence Scf Functions Field Luminescence Centers Spin Symmetry Spectra
URL	查看原文
WOS记录号	WOS:000253599700031
引用统计	被引频次：21[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33229
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. Xiao-Xuan,Z. Wen-Chen,F. Wang. Theoretical investigations of the EPR parameters for Cr3+ and Mn4+ ions in PbTiO3 crystals[J]. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,2008,69(2):498-502.
APA	W. Xiao-Xuan,Z. Wen-Chen,&F. Wang.(2008).Theoretical investigations of the EPR parameters for Cr3+ and Mn4+ ions in PbTiO3 crystals.Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,69(2),498-502.
MLA	W. Xiao-Xuan,et al."Theoretical investigations of the EPR parameters for Cr3+ and Mn4+ ions in PbTiO3 crystals".Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 69.2(2008):498-502.