Related papers: Tight-binding models for the new iron based superc…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
Iron-based superconductors have been found to exhibit an intimate interplay of orbital, spin, and lattice degrees of freedom, dramatically affecting their low-energy electronic properties, including superconductivity. Albeit the precise…
We review theoretical concepts and models for materials with strongly correlated d- or f electrons. We discuss low-energy effective models and the renormalized band method for Ce-based Kondo lattice systems. They are applied to the analysis…
Oxide heterostructures are a new class of materials by design, that open the possibility for engineering challenging electronic properties, in particular correlation effects beyond an effective single-particle description. This short review…
Rapid design and development of the emergent ultra-wide bandgap semiconductors Ga$_2$O$_3$ and Al$_2$O$_3$ requires a compact model of their electronic structures, accurate over the broad energy range accessed in future high-field,…
We review recent progress in the explorations of topological quantum states of matter in iron-based superconductors. In particular, we focus on the nontrivial topology existing in the band structures and superconducting states of iron's 3d…
A tight binding model for scanning tunneling microscopy images of a molecule adsorbed on a metal surface is described. The model is similar in spirit to that used to analyze conduction along molecular wires connecting two metal leads and…
Moir\'e superlattices have emerged as a versatile platform for exploring a wide range of ex- otic quantum phenomena. Unlike angstrom-scale materials, the moir\'e length-scale system contains a large number of atoms, and its electronic…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
Quantum confinement endows two-dimensional (2D) layered materials with exceptional physics and novel properties compared to their bulk counterparts. Although certain two- and few-layer configurations of graphene have been realized and…
We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…
The new family of unconventional iron-based superconductors discovered in 2006 immediately relieved their copper-based high-temperature predecessors as the most actively studied superconducting compounds in the world. The experimental and…
Iron-based superconductors have received much attention as a new family of high-temperature superconductors owing to their unique properties and distinct differences from cuprates and conventional superconductors. This paper reviews…
For a newly discovered iron-based high T_c superconducting parent material KFe2Se2, we present an effective three-dimensional five-orbital tight-binding model by fitting the band structures. The three t2g-symmetry orbitals of the five Fe 3d…
We extend a tight-binding method to include the effects of spin-orbit coupling, and apply it to the study of the electronic properties of the actinide elements Th, U, and Pu. These tight-binding parameters are determined for the fcc crystal…
The discovery of iron pnictides and iron chalcogenides as a new class of unconventional superconductors in 2008 has generated an enourmous amount of experimental and theoretical work that identifies these materials as correlated metals with…
Detailed tunneling spectroscopy of vortex core states can provide important insight to the momentum structure of the superconducting order parameter. We present a theoretical study of vortex bound states in iron-based superconductors by use…
The recent discovery of superconductivity in the so-called iron-oxypnictide family of compounds has generated intense interest. The layered crystal structure with transition metal ions in planar square lattice form and the discovery of…
We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…
Electronic structures of three superconducting rare-earth iron silicides (Lu;Y;Sc)2Fe3Si5 and non-superconducting Lu2Ru3Si5, adopting a tetragonal crystal structure (P4/mnc), have been calculated employing the full-potential local-orbital…