Total-energy calculations for the 2 × 1 antiferromagnetic and 1 × 1 paramagnetic states of the Si(111)-(1 × 1) surface
- 15 May 1984
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 29 (10), 5944-5946
- https://doi.org/10.1103/physrevb.29.5944
Abstract
The energies of the 2 × 1 antiferromagnetic and 1 × 1 paramagnetic states of the Si(111)-(1 × 1) surface are calculated as a function of relaxation using the pseudopotential method within the local-spin-density approximation. The energy difference between these two states depends strongly on the relaxation and on the form of the local exchange-correlation-energy functional. We also find that the paramagnetic state of the -bonded chain geometry is stable against antiferromagnetic spin ordering.
Keywords
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