Theoretical studies of the local structures and EPR parameters for Cu²⁺ center in Cd₂(NH₄)₂(SO₄)₃ single crystal

• Дата: 2015
• Автори: Li, Ch.-Y., Chen, L.-B., Mao, J.-J., Zheng, X.-M.
• Формат: Стаття
• Мова: English
• Опубліковано: Інститут фізики конденсованих систем НАН України 2015
• Назва видання: Condensed Matter Physics
• Онлайн доступ: http://dspace.nbuv.gov.ua/handle/123456789/155276
• Назва журналу: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Цитувати: Theoretical studies of the local structures and EPR parameters for Cu²⁺ center in Cd₂(NH₂)₂(SO₄)₃ single crystal / Ch.-Y. Li, L.-B. Chen, J.-J. Mao, X.-M. Zheng // Condensed Matter Physics. — 2015. — Т. 18, № 4. — С. 43701: 1–5. — Бібліогр.: 29 назв. — англ.

The electron paramagnetic resonance (EPR) parameters (g factors gi and the hyperfine structure constants Ai, i = x, y, z) are interpreted by using the perturbation formulae for a 3d⁹ ion in rhombically (D₂h) elongated octahedra. In the calculated formulae, the crystal field parameters are set up from the superposition model, and the contribution to the EPR parameters from the admixture of d-orbitals in the ground state wave function of the Cu²⁺ ion was taken into account. Based on the calculation, local structural parameters of the impurity Cu²⁺ center in Cd₂(NH₄)₂(SO₄)₃ (CAS) crystal were obtained (i.e., Rx ≈ 2.05 Å, Ry ≈ 1.91Å, Rz ≈ 2.32 Å). The theoretical EPR parameters based on the above Cu²⁺-O²⁻ bond lengths in CAS crystal show a good agreement with the observed values. The results are discussed.