Spin vs Charge Asymmetry in the Dimers of the Si(100)-2×1 Surface
Spin polarization in the dimers is proposed instead of charge and geometric asymmetry for the Si(100)-2×1 surface. Current symmetric and asymmetric dimer models are considered. Core level shift and total energy calculations support this proposal. An energy gain of about 0.5 eV per surface atom is obtained by including spin correlations in the calculations. Electronic charge and spin densities, surface states bands and spin-spin correlations are presented. All these strongly suggest that the dimers buckling is much smaller than predicted by previous spin independent calculations.
KeywordsSpin Correlation Dime Model Spin Asymmetry Spin Arrangement Symmetric Dime
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