(2 × 1) reconstructed Si(001) surface: Selfconsistent calculations of dimer models
Abstract
The electronic structure of the (2 × 1) reconstructed Si(001) surface is studied using the selfconsistent pseudopotential method. The calculation is based on the asymmetricdimer model recently proposed by Chadi using the tightbinding method. The present calculation confirms that the asymmetricdimer model results in a semiconducting surface in agreement with experiment. The density of states is calculated, and it compares favorably with experiment. A study of the charge distributions and the energy dispersions of surface states allows us to determine the character of individual surface states. By doing comparative calculations of the total energy of the symmetric and asymmetric dimers, we conclude that the latter is more stable because of exchangecorrelation energy contributions.
 Publication:

Physical Review B
 Pub Date:
 May 1980
 DOI:
 10.1103/PhysRevB.21.4592
 Bibcode:
 1980PhRvB..21.4592I