Studies of the Local Distortions for Cu2+ in Ba2Zn(HCOO)6·4H2O Single Crystal
| Autor: | Wen-Bo Xiao, C.D. Feng, Hua-Ming Zhang, Bao-Jin Chen |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Materials science
Solid-state physics 010402 general chemistry 01 natural sciences Molecular physics Atomic and Molecular Physics and Optics 030218 nuclear medicine & medical imaging 0104 chemical sciences law.invention Ion Bond length Condensed Matter::Materials Science 03 medical and health sciences 0302 clinical medicine law Condensed Matter::Superconductivity Condensed Matter::Strongly Correlated Electrons Molecular orbital Orthorhombic crystal system Electron paramagnetic resonance Ground state Single crystal |
| Zdroj: | Applied Magnetic Resonance. 50:1205-1217 |
| ISSN: | 1613-7507 0937-9347 |
| Popis: | The high-order perturbation formulas of the electron paramagnetic resonance (EPR) parameters for an orthorhombically elongated octahedral 3d9 cluster are adopted to analyze the local distortions of divalent copper in Ba2Zn(HCOO)6·4H2O (BZFA). The doped Cu2+ may substitute the host Zn2+ in the lattice, with different local environments from the original Zn2+, which can strongly affect its EPR parameters. In the calculations, the admixture of d-orbitals in the ground state for the impurity Cu2+ ion under orthorhombic symmetry is considered, and the required molecular orbital coefficients are determined from the cluster approach. The orthorhombic field parameters are correlated with the local lattice distortion (characterized by the axial elongation δz and the relative perpendicular bond length variation δr) and can be calculated from the superposition model. The theoretical EPR parameters based on the above local structure are in good agreement with the observed values, and the results are discussed. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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