Theoretical studies on the defect structure for Mn(2+) in KTaO(3)
文献类型：期刊论文
| 作者 | S. Y. Wu ; H. N. Dong ; W. Z. Yan ; X. Y. Gao |
| 刊名 | Materials Research Bulletin
 |
| 出版日期 | 2005 |
| 卷号 | 40期号:5页码:742-748 |
| 关键词 | inorganic compounds defects electron paramagnetic resonance (EPR) electron-paramagnetic-resonance order perturbation formulas nominally pure ktao3 superposition model cr3+ ions fe3+ ions crystals parameters impurities symmetry |
| ISSN号 | 0025-5408 |
| 中文摘要 | The defect structure for Mn(2+) in KTaO(3) is theoretically studied by using perturbation formulas of the spin Hamiltonian (SH) parameters for 3d(5) ions in tetragonal symmetry based on the strong-field scheme. By analyzing the electron paramagnetic resonance (EPR) data of the studied system, we suggest that the impurity Mn(2+), ion occupy the dodecahedral K(+) site, rather than the octahedral Ta(5+) site. Based on the studies, it is found that the Mn(2+), impurity undergoes an off-center displacement away from the ideal K(+) site by about 0.60 angstrom along the C(4) axis. The above displacement is qualitatively consistent with the recent result based on the generalized gradient approximation (GGA) and that obtained from EPR and dielectric spectroscopy studies. (c) 2005 Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35132]  |
| 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 | S. Y. Wu,H. N. Dong,W. Z. Yan,et al. Theoretical studies on the defect structure for Mn(2+) in KTaO(3)[J]. Materials Research Bulletin,2005,40(5):742-748. |
| APA | S. Y. Wu,H. N. Dong,W. Z. Yan,&X. Y. Gao.(2005).Theoretical studies on the defect structure for Mn(2+) in KTaO(3).Materials Research Bulletin,40(5),742-748. |
| MLA | S. Y. Wu,et al."Theoretical studies on the defect structure for Mn(2+) in KTaO(3)".Materials Research Bulletin 40.5(2005):742-748. |
入库方式： OAI收割
来源：金属研究所
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