Studies of the spin-Hamiltonian parameters and defect structure for the tetragonal Fe5+ center in SrTiO3 crystals using a two-mechanism model
文献类型：期刊论文
| 作者 | W. C. Zheng ; X. X. Wu ; W. Fang |
| 刊名 | Journal of Physics-Condensed Matter
 |
| 出版日期 | 2007 |
| 卷号 | 19期号:45 |
| 关键词 | atomic screening constants scf functions doped srtio3 impurities electrons fields terms cr3+ epr |
| ISSN号 | 0953-8984 |
| 中文摘要 | The high order perturbation formulas for spin-Hamiltonian (SH) parameters ( g factors g parallel to, g perpendicular to and zero-field splitting D) for 3d(3) ions in tetragonal symmetry are established using a cluster approach. In these formulas, not only is the contribution to the SH parameters from the crystal-field (CF) mechanism included, but so also is that from the charge-transfer (CT) mechanism ( which is neglected in the widely used CF theory). From these formulas, the g shifts Delta g parallel to (= g parallel to - g(e), where g(e) approximate to 2.0023, the value for the free electron),Delta g(perpendicular to). (= g perpendicular to- g(e)) and the zero-field splitting D for the tetragonal Fe5+ center in SrTiO3 crystal are calculated. The results ( in particular, the positive g shifts, which cannot be explained on the basis of the CF mechanism) are in good agreement with the observed values. The calculation results show that (i) the sign of Delta g(i)(CT) ( i = parallel to or perpendicular to) due to the CT mechanism is opposite to that of Delta g(i)(CF) due to the CF mechanism, but the sign of D-CT is the same as that of D-CF and (ii) the ratio | Q(CT)/ Q(CF)| (which represents the relative importance of the CT mechanism) takes values of about 143%, 143% and 114% for Q = Delta g parallel to, Delta g perpendicular to and D, respectively. This suggests that the positive g shifts are due mainly to the contribution of the CT mechanism; therefore for the high valence state 3d(n) ions in crystals, the contribution to SH parameters from the CT mechanism should be taken into account. The defect structure of the Fe5+ center in SrTiO3 crystal is also obtained from the calculations. The result is consistent with the expectations based on charge compensation and electrostatic interaction. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34094]  |
| 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,X. X. Wu,W. Fang. Studies of the spin-Hamiltonian parameters and defect structure for the tetragonal Fe5+ center in SrTiO3 crystals using a two-mechanism model[J]. Journal of Physics-Condensed Matter,2007,19(45). |
| APA | W. C. Zheng,X. X. Wu,&W. Fang.(2007).Studies of the spin-Hamiltonian parameters and defect structure for the tetragonal Fe5+ center in SrTiO3 crystals using a two-mechanism model.Journal of Physics-Condensed Matter,19(45). |
| MLA | W. C. Zheng,et al."Studies of the spin-Hamiltonian parameters and defect structure for the tetragonal Fe5+ center in SrTiO3 crystals using a two-mechanism model".Journal of Physics-Condensed Matter 19.45(2007). |
入库方式： OAI收割
来源：金属研究所
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