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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Investigations of g-factor for Ti~(3+), V~(4+) and Cr~(5+) in anatase
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Investigations of g-factor for Ti~(3+), V~(4+) and Cr~(5+) in anatase

机译:锐钛矿中Ti〜(3 +),V〜(4+)和Cr〜(5+)g因子的研究

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摘要

The g-factor formulas for d~1 ions in anatase are deduced from the Jahn-Teller effect and contributions of the charge transfer levels. The tetragonal distortions R∥-R_B (where R∥ and R_b denote the metal-ligand distances parallel with and perpendicular to the tetragonal axis) for Ti~(3+), V~(4+) and Cr~(5+) in anatase are studied to calculate the g-factors and the calculations are in good agreement with the experimental values. The distortions are much larger than the corresponding values in the pure crystal. The contributions of the charge transfer levels to g factors increase with the increasing valence state. It must be taken into account in the precise calculations of g factors for the high valence state d~1 ions in crystals.
机译:从Jahn-Teller效应和电荷转移能级的贡献推导了锐钛矿中d〜1离子的g因子公式。 Ti〜(3 +),V〜(4+)和Cr〜(5+)的四方畸变R∥-R_B(其中R∥和R_b表示平行于并垂直于四方轴的金属配体距离)研究了锐钛矿的g因子,计算结果与实验值吻合良好。失真比纯晶体中的相应值大得多。电荷转移能级对g因子的贡献随着价态的增加而增加。精确计算晶体中高价态d〜1离子的g因子时必须考虑到这一点。

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