KZnF_3: Fe^(3+)晶体中Zn^(2+)-空位研究

AN INVESTIGATION FOR THE Zn 2+ VACANCY SITES IN KZnF 3:Fe 3+ CRYSTAL

本文通过对零场分裂参量的理论计算，证实了ＫＺｎＦ３：Ｆｅ３＋晶体中Ｚｎ２＋－空位方向的配体要移动．在计算中同时考虑了晶格的畸变和空位的作用，并分别采用叠加模型和点电荷模型，用高阶微扰理论进行计算．我们得到，［００１］方向的配体向中心金属离子移动０．

In this paper, from the experimental data of the zero field splitting parameters we try to estimate the displacement of the ligand lying between the Zn 2+ vacancy and Fe 3+ ions in KZnF 3:Fe 3+ . The crystal fields arising from the Zn 2+ vacancy and from vacancy induced lattice distortion are taken into account. The superposition model and the point charge model are used. The displacement is found to be 0.047.