Effects of Concentration, Temperature and Hydrostatic Pressure on the Local Lattice Structure of Ni2+ Doped Zn(BF4)2 · 6H2O Crystal

Abstract

Abstract A theoretical method for studying the inter-relationship between electronic and molecular structure is presented by means of complete energy matrices. As an application, the effects of temperature, 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+ coordination complex have expansion distortions as the temperature rises. Meanwhile, we find that the local structure parameter θ becomes smaller with the increasing concentration of Ni2+ ions doped in Zn(BF4)2 ・6H2O crystal. Furthermore, the pressure dependence of θ and anisotropic g-factors are discussed and the relationship between zero-field splitting parameter D and Δg is determined.