Theoretical Studies of the Local Structures and EPR Parameters for the Rhombic Cu2+ Center in Cu0.5Zr2(PO4)3 Phosphate

被引：1
作者：
Li Chao-Ying [1 ]
Huang Ying [2 ]
Tu Qiu [2 ]
机构：
[1] Shangrao Normal Coll, Coll Phys & Elect Informat, Shangrao 334000, Jiangxi, Peoples R China
[2] Shangrao Normal Univ, Sch Phys & Elect Informat, Shangrao 334000, Jiangxi, Peoples R China
来源：
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES | 2015年 / 70卷 / 07期
关键词：
Crystal Field Theory; Cu0.5Zr2(PO4)(3); Electron Paramagnetic Resonance; Local Structure; SPIN-HAMILTONIAN PARAMETERS; DEFECT STRUCTURES; TETRAGONAL CU2+; SINGLE-CRYSTALS; NI3+ CENTERS; DISTORTION; RUTILE; ZR; TI; FAMILY;
D O I：
10.1515/zna-2015-0128
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The local structure of the rhombic Cu2+ center in Cu0.5Zr2(PO4)(3) phosphate is investigated by using the high-order perturbation formulas of electron paramagnetic resonance (EPR) parameters, g-factors g(i) (i = x, y, z), and hyperfine structure constants A(i) for 3d(9) ions in rhombically elongated octahedral symmetry. According to the studies, the local axial distortion angle Delta alpha (approximate to 5.1 degrees) and the planar bond angle theta (approximate to 83.8 degrees) in [CuO6](10-) cluster was obtained. The theoretical EPR parameters based on the aforementioned local structure parameters show good agreement with the observed values, and some improvement have been made as compared with the previous studies.
引用
收藏
页码：553 / 557
页数：5
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