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Effects of Concentration, Temperature and Hydrostatic Pressure on the Local Lattice Structure of Ni2+ Doped Zn(BF4

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Effects of Concentration, Temperature and Hydrostatic Pressure on the Local Lattice Structure of Ni

2+

Doped Zn(BF

4

)

2

· 6H

2

O Crystal

Ming-Liang Gaoa, Xiao-Yu Kuanga,b, Hui-Fang Lia, and Huai-Qian Wanga

aInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

bInternational Centre for Materials Physics, Academia Sinica, Shenyang 110016, China Reprint requests to X.-Y. K.; E-mail: scu kuang@163.com

Z. Naturforsch.64a,511 – 517 (2009); received October 9, 2008 / revised December 29, 2008 A theoretical method for studying the inter-relationship between electronic and molecular struc- ture is presented by means of complete energy matrices. As an application, the effects of tempera- ture, concentration and hydrostatic pressure on the local structures of Ni2+doped Zn(BF4)2·6H2O crystal have been studied. Our results show that the local lattice structures of [Ni(H2O)6]2+coor- dination complex have expansion distortions as the temperature rises. Meanwhile, we find that the local structure parameterθ becomes smaller withthe increasing concentration of Ni2+ions doped in Zn(BF4)2·6H2O crystal. Furthermore, the pressure dependence ofθand anisotropicg-factors are discussed and the relationship between zero-field splitting parameterDand∆gis determined.

Key words:Local Structure; Zn(BF4)2·6H2O:Ni2+System; Complete Energy Matrices.

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