Realistic modeling of the electronic structure and the effect of correlations for Sn/Si (111) and Sn/Ge (111) surfaces

S Schuwalow, D Grieger, F Lechermann - Physical Review B—Condensed …, 2010 - APS
S Schuwalow, D Grieger, F Lechermann
Physical Review B—Condensed Matter and Materials Physics, 2010APS
The correlated electronic structure of the submonolayer surface systems Sn/Si (111) and
Sn/Ge (111) is investigated by density-functional theory and its combination with explicit
many-body methods. Namely, the dynamical mean-field theory and the slave-boson mean-
field theory are utilized for the study of the intriguing interplay between structure, bonding,
and electronic correlation. In this respect, explicit low-energy one-and four (sp 2-like)-band
models are derived using maximally localized Wannier (-type) functions. In view of the …
The correlated electronic structure of the submonolayer surface systems Sn/Si(111) and Sn/Ge(111) is investigated by density-functional theory and its combination with explicit many-body methods. Namely, the dynamical mean-field theory and the slave-boson mean-field theory are utilized for the study of the intriguing interplay between structure, bonding, and electronic correlation. In this respect, explicit low-energy one- and four(-like)-band models are derived using maximally localized Wannier(-type) functions. In view of the possible low-dimensional magnetism in the Sn submonolayers we compare different types of magnetic orders and indeed find a noncollinear ordering to be stable in the ground state. With single-site methods and cellular-cluster extensions the influence of a finite Hubbard on the surface states in a planar and a reconstructed structural geometry is furthermore elaborated.
American Physical Society
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