An ab-initio calculation of the structure and electron-spin properties is performed for the Zn-P complex in Si, which is considered to be a part of the ZnPSi15H22 cluster. The distribution of electron-spin density is calculated over the Zn, P, and Si atoms of the cluster. Comparatively high spin densities are found to occur at 1Zn, 2Si, and 13Si. The interatomic distances in the cluster are determined. ESR spectroscopic characteristics of the Zn-P complex are evaluated by computer simulation on the basis of previous experimental results. The ESR data obtained indicate a complicated nature of the spin exchange between the two paramagnetic centers.
Russian Microelectronics – Springer Journals
Published: May 25, 2007
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