Abstract
From a Hubbard Hamiltonian for the electrons in the dangling bond orbitals of a (111) surface of diamond-type solids, different superstructures of periodicity (2 × 1) are calculated. The most stable one is an antiferromagnetic ordering of the electron spins, where alternating rows of orbitals show alternating magnetization. This superstructure vanishes in a second order phase transition at a critical temperature, above which the surface shows the unreconstructed (1 × 1) periodicity.
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Thoma, K. Hubbard model calculation of (2 × 1) reconstructed (111) surfaces of diamond-structure solids. Z Physik B 23, 49–54 (1976). https://doi.org/10.1007/BF01322260
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DOI: https://doi.org/10.1007/BF01322260