Theoretical studies of the local structures and electron paramagnetic resonance parameters for Cu2+ center in Zn(C3H3O4)2(H2O)2 single crystal |
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| Authors: | Hua-Ming Zhang Wen-Bo Xiao Xiong Wan |
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| Affiliation: | 1. Key Laboratory of Nondestructive Testing, Ministry of Education, Nanchang Hangkong University, Nanchang 330063, People's Republic of Chinahuamingzhang66@gmail.com;3. Key Laboratory of Nondestructive Testing, Ministry of Education, Nanchang Hangkong University, Nanchang 330063, People's Republic of China;4. Key Laboratory of Space Active Opto-Electronics Technology, Shanghai Institute of Technical Physics of the Chinese Academy of Sciences, Shanghai 200083, People's Republic of China |
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| Abstract: | The electron paramagnetic resonance (EPR) parameters (g factors gxx, gyy, gzz and hyperfine structure constants Axx, Ayy, Azz) are interpreted by taking account of the admixture of d-orbitals in the ground state wave function of the Cu2+ ion in a Zn(C3H3O4)2(H2O)2 (DABMZ) single crystal. Based on the calculation, local structural parameters of the impurity Cu2+ center were obtained (i.e. Ra≈1.92 Å, Rb≈1.96 Å, Rc≈1.99 Å). The theoretical EPR parameters based on the above Cu2+?O2? bond lengths in the DABMZ crystal show good agreement with the observed values and some improvements have been made as compared with those in the previous studies. |
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| Keywords: | defect structure electron paramagnetic resonance (EPR) DABMZ crystal Cu2+ doped |
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