First Principles Calculations of Charge and Spin Density Waves of sqr3-Adsorbates on Semiconductors

Details First Principles Calculations of Charge and Spin Density Waves of sqr3-Adsorbates on Semiconductors First Principles Calculations of Charge and Spin Density Waves of sqr3-Adsorbates on Semiconductors

1998-02-02

arxiv.org/abs/cond-mat/9802017v1

Physics

Condensed Matter

Materials Science

9 pages, 4 Postscript figures, to be published in Surf. Sci

Scientific paper

10.1016/S0039-6028(97)01098-4

We present ab-initio electronic structure results on the surface of sqr3 adsorbates. In particular, we address the issue of metal-insulator instabilities, charge-density-waves (CDWs) or spin-density-waves (SDWs), driven by partly filled surface states and their 2D Fermi surface, and/or by the onset of magnetic instabilities. The focus is both on the newly discovered commensurate CDW transitions in the Pb/Ge(111) and Sn/Ge(111) structures, and on the puzzling semiconducting behavior of the Pb/Ge(111), K/Si(111):B and SiC(0001) surfaces. In all cases, the main factor driving the instability appears to be an extremely narrow surface state band. We have carried out so far preliminary calculations for the Si/Si(111) surface, chosen as our model system, within the gradient corrected local density (LDA+GC) and local spin density (LSD+GC) approximations, with the aim of understanding the possible interplay between 2D Fermi surface and electron correlations in the surface + adsorbate system. Our spin- unrestricted results show that the sqr3 paramagnetic surface is unstable towards a commensurate SDW with periodicity 3x3 and magnetization 1/3.

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