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

Abstract

The correlated electronic structure of the submonolayer surface systems Sn/Si(111) and Sn/Ge(111) is investigated by density-functional theory (DFT) 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($s{p}^2$-like)-band models are derived using maximally-localized Wannier(-like) functions. In view of the possible low-dimensional magnetism in the Sn submonolayers we compare different types of magnetic orders and indeed find a 120${}^{\circ }$ antiferromagnetic ordering to be stable in the ground state. With single-site methods and cellular-cluster extensions the influence of a finite Hubbard $U$ on the surface states in a planar and a reconstructed structural geometry is furthermore elaborated.

11 pages, 13 figures

References in corpus (13)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Quantum Cluster Theories
• Full orbital calculation scheme for materials with strongly correlated electrons
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Rotationally-invariant slave-boson formalism and momentum dependence of the quasiparticle weight
• Triangular Mott-Hubbard Insulator Phases of Sn/Si(111) and Sn/Ge(111) Surfaces
• Equivalence of Gutzwiller and slave-boson mean-field theories for multi-band Hubbard models
• Observation of a Mott insulating ground state for Sn/Ge(111) at low temperature
• Cluster Dynamical Mean Field Theories
• Gutzwiller description of non-magnetic Mott insulators: a dimer lattice model
• LDA+Gutzwiller Method for Correlated Electron Systems
• Disproportionation Phenomena on Free and Strained Sn/Ge(111) and Sn/Si(111) Surfaces
• Correlation effects on the doped triangular lattice in view of the physics of sodium-rich Na${}_x$CoO${}_2$

Cited by in corpus (20)

• Long-range Coulomb interactions in surface systems: a first principles description within self-consistently combined GW and dynamical mean field theory
• Dynamical Screening Effects in Correlated Electron Materials -- A Progress Report on Combined Many-Body Perturbation and Dynamical Mean Field Theory: "GW+DMFT"
• Realization of a hole-doped Mott insulator on a triangular silicon lattice
• Evidence for chiral superconductivity on a silicon surface
• What about U on Surfaces? - Extended Hubbard Models for Adatom Systems from First Principles
• Spin-orbit coupling and magnetic interactions in Si(111):{C,Si,Sn,Pb}
• Real-space cluster dynamical mean-field theory: Center focused extrapolation on the one- and two particle level
• Chiral d-wave Superconductivity in a Triangular Surface Lattice Mediated by Long-range Interaction
• Uncertainty principle for experimental measurements: Fast versus slow probes
• Spin-orbit and anisotropic strain effects on the electronic correlations of Sr${}_2$RuO${}_4$
• Doping-dependent charge- and spin-density wave orderings in a monolayer of Pb adatoms on Si(111)
• Charge density wave in single-layer Pb/Ge(111) driven by Pb-substrate exchange interaction
• Plasmons and screening in finite-bandwidth 2D electron gas
• Phonon-induced electronic relaxation in a strongly correlated system: the Sn/Si(111) $(\sqrt{3}\times \sqrt{3})$ adlayer revisited
• Electronic correlations in epitaxial graphene: Mott states proximitized to a relativistic electron gas
• Atomic structure of the single step and dynamics of Sn adatoms on the Si(111)-\sqrt{3}\times\sqrt{3}-Sn surface
• Electronic structure, spin-orbit interaction and electron-phonon coupling of triangular adatom lattices on semiconductor substrates
• Real-Space Switching of Local Moments Driven by Quantum Geometry in Correlated Graphene Heterostructures
• The electronic structure of a doped Mott-Hubbard surface
• Engineering correlated Dirac fermions and flat bands on SiC with transition-metal adatom lattices