Ab initio pseudopotential calculations for electronic and geometric structure of mixed Si-Ge dimers on the Si(001)-(1 x 2) and Si(001)-(2 x 4) surfaces
Sca. Gay et Gp. Srivastava, Ab initio pseudopotential calculations for electronic and geometric structure of mixed Si-Ge dimers on the Si(001)-(1 x 2) and Si(001)-(2 x 4) surfaces, SURF SCI, 435, 1999, pp. 909-914
We report on ab initio pseudopotential calculations for electronic and geom
etric structure of mixed Si-Ge dimers on the Si(001)-(1 x 2) and Si(001)-(2
x 4) surfaces. The structural parameters obtained from our calculations pr
ovide some agreement with the recently proposed structure by Chen et al. ba
sed on adjacent substitutional Si-Ge dimers buckled in opposite directions.
Dimer bonding and electronic states in the silicon band gap are also studi
ed. It is noted that the c-(2 x 4) reconstruction provides a more efficient
substrate relaxation mechanism than does the simple (1 x 2) reconstruction
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