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Theoretical investigations of the local structures and the g factors for 3d9 ions in CdS

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Abstract

The local structures and the g factors g // and g ⊥ for the isoelectronic 3d9 ions Cu2+ and Ni+ in CdS are theoretically investigated from the perturbation formulas of these parameters for a 3d9 ion under trigonally distorted tetrahedral environments. In consideration of significant covalency of the [MS4] combinations (M = Cu and Ni), the ligand orbital and spin–orbit coupling contributions are taken into account using the cluster approach. Based on the studies, the substitutional impurity Cu2+ (or Ni+) on Cd2+ site is found to undergo a small inward displacement 0.026 Å (or a slight outward shift 0.017 Å) towards (or away from) the ligand triangle along C 3 axis. The theoretical g factors for both ions based on the above impurity displacements are in good agreement with the experimental data.

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Acknowledgment

This work was financially supported by the Support Program for Academic Excellence of UESTC and Natural Science Foundation Project of CQ (CSTC 2008BB4083).

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Authors and Affiliations

  1. Department of Applied Physics, University of Electronic Science and Technology of China, 610054, Chengdu, People’s Republic of China

    S. Y. Wu, H. M. Zhang, X. F. Wang & Y. X. Hu

  2. International Centre for Materials Physics, Chinese Academy of Sciences, 110016, Shenyang, People’s Republic of China

    S. Y. Wu & H. N. Dong

  3. College of Electronic Engineering, Chongqing University of Posts and Telecommunications, 400065, Chongqing, People’s Republic of China

    H. N. Dong

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  1. S. Y. Wu
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  2. H. M. Zhang
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  3. H. N. Dong
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  4. X. F. Wang
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  5. Y. X. Hu
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Correspondence to S. Y. Wu.

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Wu, S.Y., Zhang, H.M., Dong, H.N. et al. Theoretical investigations of the local structures and the g factors for 3d9 ions in CdS. Phys Chem Minerals 36, 483–487 (2009). https://doi.org/10.1007/s00269-009-0294-2

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  • DOI: https://doi.org/10.1007/s00269-009-0294-2

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