|
|
|
|
| LEADER |
01000caa a22002652c 4500 |
| 001 |
NLM346141672 |
| 003 |
DE-627 |
| 005 |
20250303200203.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231226s2023 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/mrc.5311
|2 doi
|
| 028 |
5 |
2 |
|a pubmed25n1153.xml
|
| 035 |
|
|
|a (DE-627)NLM346141672
|
| 035 |
|
|
|a (NLM)36097252
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Chen, Baojin
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Studies on the EPR parameters and local angular distortion for the tetragonal Cu2+ center in CaWO4 crystal
|
| 264 |
|
1 |
|c 2023
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Revised 06.12.2022
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a © 2022 John Wiley & Sons Ltd.
|
| 520 |
|
|
|a The electron paramagnetic resonance (EPR) parameters-g factors gi (i = || and ⊥) and hyperfine structure constants Ai (M) and Ai (N), with M and N belonging to isotopes 63 Cu2+ and 65 Cu2+ -and local structure of Cu2+ ion occupying W6+ site in CaWO4 crystal are theoretically studied based on the perturbation formulas of these parameters for a 3d9 ion under tetragonally elongated tetrahedra. In these formulas, the ligand orbital (LO) and spin-orbit coupling (SOC) contributions are included due to the shorter impurity-ligand distance R (≈1.83 Å) and hence the strong covalency of the studied [CuO4 ]6- cluster, and the related molecular orbital coefficients are quantitatively determined from the cluster approach in a uniform way; meanwhile, the required crystal field (CF) parameters for the tetragonally distorted tetrahedron (TDT) are estimated from the superposition model and the local structure of the impurity Cu2+ center. According to the calculation, the bond angle θ between the four equivalent Cu2+ -O2- bonds and the C4 axis in the CaWO4 :Cu2+ is found to be about 2.1° smaller than that (θ0 ≈ 54.74°) for an ideal tetrahedron due to the Jahn-Teller (JT) effect and the size mismatch. The fitted results agree well with the observed values, and the validity of the present assignment for the local structure of the Cu2+ center is also discussed
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a CaWO4
|
| 650 |
|
4 |
|a Cu2+
|
| 650 |
|
4 |
|a defect structures
|
| 650 |
|
4 |
|a electron paramagnetic resonance (EPR)
|
| 700 |
1 |
|
|a Yao, Linchao
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Feng, Cuidi
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Zhang, Huaming
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Xiao, Wenbo
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 61(2023), 1 vom: 13. Jan., Seite 8-15
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnas
|
| 773 |
1 |
8 |
|g volume:61
|g year:2023
|g number:1
|g day:13
|g month:01
|g pages:8-15
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/mrc.5311
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 61
|j 2023
|e 1
|b 13
|c 01
|h 8-15
|