化学
密度泛函理论
离子
八面体
结晶学
电子顺磁共振
晶体结构
格子(音乐)
兴奋剂
顺磁性
叠加原理
水溶液中的金属离子
分子物理学
计算化学
核磁共振
凝聚态物理
物理
有机化学
声学
量子力学
作者
Doğan Erbahar,Y. Emül,Muhammed Açıkgöz
标识
DOI:10.1016/j.chemphys.2017.12.004
摘要
The structural properties of 3d ions (Cr3+ and Fe3+) centers in Cs2NaGaF6 have been investigated by performing density functional theory (DFT) and semi-empirical superposition model (SPM) calculations. The local geometry (i.e. equilibrium ligand distance and angles between the host cation ion (Cs+, Na+, or Ga3+) and F ligands) for pure, Cr3+ doped and Fe3+ doped structures have been determined after a fully relaxed geometry optimization at each lattice site. The previous experimental zero-field splitting (ZFS) parameters (ZFSPs) have been analyzed by SPM calculations using the obtained structural properties from DFT. The combination of two methods provide us to confirm the main result of the previous electron magnetic resonance and optical investigations stating that transition metal (TM) ions substitute for octahedral sites instead of being distributed randomly in the lattice of Cs2NaGaF6.
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