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Updated: Jan 18, 2026

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
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Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis

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调整无A2ZrX6"缺陷"矿的电子和结构性质:对A位点阴离子和素替代物的DFT研究

Christina Kolokytha1,2, Demeter Tzeli1,2, Nektarios N Lathiotakis1

  • 1Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vassileos Constantinou Ave., GR-11635 Athens, Greece.

Materials (Basel, Switzerland)
|September 13, 2025
PubMed
概括

这项研究探讨了无A2ZrX6矿,发现改变A位点和X位点素可以显著调整它们的电子和结构性质,用于光电子应用.

关键词:
混合型的DFT计算方法杂交的有机无机矿石.用于能源应用的材料.它具有光电子特性.

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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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