Studies of the defect structure for Mn2+ in KTaO3 crystal from the calculation of EPR zero-field splitting
文献类型：期刊论文
| 作者 | W. C. Zheng |
| 刊名 | Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
 |
| 出版日期 | 2007 |
| 卷号 | 67期号:3-4页码:694-696 |
| 关键词 | detect structure electron paramagnetic resonance (EPR) crystal-field theory Mn2+ KTaO3 spin-hamiltonian parameters local-structure resonance centers ni3+ |
| ISSN号 | 1386-1425 |
| 中文摘要 | There are several mistakes in the recent paper about the theoretical studies of defect structure for Mn2+ ion at the 12-fold tetrakaidecahedral K+ site in KTaO3 by calculating the spin Hamiltonian (SH) parameters, so the calculated defect structure (which is smaller than those obtained from the local density approximation (LDA) method, density functional theory in the generalized gradient approximation (GGA) and the dipole moment study (DMS)) is doubtful. Therefore, we restudy the defect structure in this paper by using the reasonable expressions and parameters. The present result is in agreement with those based on LDA, GGA and DMS methods and can be regarded as reasonable. It appears that the reliability of the defect structure of impurity center determined from the calculation of SH parameter depends strongly upon reasonableness of the used expressions and parameters. (c) 2006 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34088]  |
| 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. C. Zheng. Studies of the defect structure for Mn2+ in KTaO3 crystal from the calculation of EPR zero-field splitting[J]. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,2007,67(3-4):694-696. |
| APA | W. C. Zheng.(2007).Studies of the defect structure for Mn2+ in KTaO3 crystal from the calculation of EPR zero-field splitting.Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,67(3-4),694-696. |
| MLA | W. C. Zheng."Studies of the defect structure for Mn2+ in KTaO3 crystal from the calculation of EPR zero-field splitting".Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 67.3-4(2007):694-696. |
入库方式： OAI收割
来源：金属研究所
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