Symmetric relaxation of the hydrogen-saturated silicon vacancy

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Abstract
With the use of the self-consistent pseudopotential method, the Hellman-Feynman theorem is applied to study the symmetric relaxation in the hydrogen-saturated vacancy (HSV) which has been used previously to model the electronic properties of amorphous silicon hydride. The hydrogen and nearest-neighbor silicon atoms are found to relax outward by 0.46 and 0.35 a.u., respectively. The primary effect of this relaxation, which is driven by the large H-H interactions in the ideal HSV, i to restore the depleted local H density of states just below the band gap. It is suggested that geometries other than those considered here may lead to more stable configurations.

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