Theoretical investigations of the EPR parameters for Cr3+ and Mn4+ ions in PbTiO3 crystals
文献类型：期刊论文
| 作者 | W. Xiao-Xuan ; Z. Wen-Chen ; F. Wang |
| 刊名 | Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
 |
| 出版日期 | 2008 |
| 卷号 | 69期号:2页码:498-502 |
| 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 |
| ISSN号 | 1386-1425 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/33229]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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