Theoretical studies of the local structures and EPR parameters for Cu²⁺ center in Cd₂(NH₄)₂(SO₄)₃ single crystal
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 fro...
Збережено в:
| Дата: | 2015 |
|---|---|
| Автори: | , , , |
| 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 |
| Теги: |
Додати тег
Немає тегів, Будьте першим, хто поставить тег для цього запису!
|
| 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. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| id |
irk-123456789-155276 |
|---|---|
| record_format |
dspace |
| spelling |
irk-123456789-1552762019-06-17T01:28:47Z Theoretical studies of the local structures and EPR parameters for Cu²⁺ center in Cd₂(NH₄)₂(SO₄)₃ single crystal Li, Ch.-Y. Chen, L.-B. Mao, J.-J. Zheng, X.-M. 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. Параметри електронного парамагнiтного резонансу (ЕПР) (g -фактори gi i константи надтонкої структури Ai , i = x, y, z) iнтерпретуються за допомогою формули збурень для iона 3d⁹ у ромбiчно (D₂h) видовженому восьмиграннику. У формулах параметри кристалiчного поля встановлюються згiдно суперпозицiйної моделi, де враховується внесок у параметри ЕПР вiд домiшування d-орбiталей в основному станi хвильової функцiї Cu²⁺. На основi обчислень отримано локальнi структурнi параметри домiшки центру Cu²⁺ у кристалi Cd₂(NH₄)₂(SO₄)₃ (CAS) (тобто, Rx ≈ 2.05 A, ˚ Ry ≈ 1.91 A, ˚ Rz ≈ 2.32 A). ˚ Теоретичнi параметри ЕПР, що базуються на вищезгаданих довжинах Cu²⁺–O ²⁻ зв’язку у CAS кристалi, демонструють хороше узгодження з спостережуваними значеннями. Результати дослiджень обговорюються. 2015 Article 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. 1607-324X DOI:10.5488/CMP.18.43701 arXiv:1512.07796 PACS: 76.30.Fc, 75.10.Dg, 71.70.ch http://dspace.nbuv.gov.ua/handle/123456789/155276 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| description |
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. |
| format |
Article |
| author |
Li, Ch.-Y. Chen, L.-B. Mao, J.-J. Zheng, X.-M. |
| spellingShingle |
Li, Ch.-Y. Chen, L.-B. Mao, J.-J. Zheng, X.-M. Theoretical studies of the local structures and EPR parameters for Cu²⁺ center in Cd₂(NH₄)₂(SO₄)₃ single crystal Condensed Matter Physics |
| author_facet |
Li, Ch.-Y. Chen, L.-B. Mao, J.-J. Zheng, X.-M. |
| author_sort |
Li, Ch.-Y. |
| title |
Theoretical studies of the local structures and EPR parameters for Cu²⁺ center in Cd₂(NH₄)₂(SO₄)₃ single crystal |
| title_short |
Theoretical studies of the local structures and EPR parameters for Cu²⁺ center in Cd₂(NH₄)₂(SO₄)₃ single crystal |
| title_full |
Theoretical studies of the local structures and EPR parameters for Cu²⁺ center in Cd₂(NH₄)₂(SO₄)₃ single crystal |
| title_fullStr |
Theoretical studies of the local structures and EPR parameters for Cu²⁺ center in Cd₂(NH₄)₂(SO₄)₃ single crystal |
| title_full_unstemmed |
Theoretical studies of the local structures and EPR parameters for Cu²⁺ center in Cd₂(NH₄)₂(SO₄)₃ single crystal |
| title_sort |
theoretical studies of the local structures and epr parameters for cu²⁺ center in cd₂(nh₄)₂(so₄)₃ single crystal |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2015 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/155276 |
| citation_txt |
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. |
| series |
Condensed Matter Physics |
| work_keys_str_mv |
AT lichy theoreticalstudiesofthelocalstructuresandeprparametersforcu2centerincd2nh42so43singlecrystal AT chenlb theoreticalstudiesofthelocalstructuresandeprparametersforcu2centerincd2nh42so43singlecrystal AT maojj theoreticalstudiesofthelocalstructuresandeprparametersforcu2centerincd2nh42so43singlecrystal AT zhengxm theoreticalstudiesofthelocalstructuresandeprparametersforcu2centerincd2nh42so43singlecrystal |
| first_indexed |
2023-05-20T17:46:31Z |
| last_indexed |
2023-05-20T17:46:31Z |
| _version_ |
1796154063230861312 |