Related papers: Tight-binding parameterization for photonic band g…
A systematic approach for deriving tight-binding approximations in general longitudinally driven lattices is presented. As prototypes, honeycomb and staggered square lattices are considered. Time-reversal symmetry is broken by…
We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations…
Localized interface states in abrupt semiconductor heterojunctions are studied within a tight-binding model. The intention is to provide a microscopic foundation for the results of similar studies which were based upon the two-band model…
We investigate the particle trapping and scattering properties in a tight-binding network which consists of several subgraphs. The particle trapping condition is proved under which particles can be trapped in a subgraph without leaking.…
In this paper, we present a new approach for the exact calculation of band structure in one-dimensional periodic media, such as photonic crystals and superlattices, based on the recently reported differential transfer matrix method (DTMM).…
Topological materials exhibit protected edge modes that have been proposed for applications in for example spintronics and quantum computation. While a number of such systems exist, it would be desirable to be able to test theoretical…
We present an accurate \textit{ab-initio} tight-binding hamiltonian for the transition-metal dichalcogenides, MoS$_2$, MoSe$_2$, WS$_2$, WSe$_2$, with a minimal basis (the \textit{d} orbitals for the metal atoms and \textit{p} orbitals for…
Two-dimensional atomic arrays exhibit a number of intriguing quantum optical phenomena, including subradiance, nearly perfect reflection of radiation and long-lived topological edge states. Studies of emission and scattering of photons in…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…
A novel efficient method to calculate the scattering matrix (SM) of arbitrary tight-binding Hamiltonians is proposed, including cases with multiterminal structures. In particular, the SM of two kind of fundamental structures are given,…
A method for incorporating electromagnetic fields into empirical tight-binding theory is derived from the principle of local gauge symmetry. Gauge invariance is shown to be incompatible with empirical tight-binding theory unless a…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
We present a tight-binding (TB) model and $\mathbf{k\cdot p}$ theory for electrons in monolayer and few-layer InSe. The model is constructed from a basis of all $s$ and $p$ valence orbitals on both indium and selenium atoms, with…
The phononic band structures of two-dimensional solid phononic crystals with different lattice and scatterer symmetry are studied numerically, with three types of lattice (square, triangular and rectangular) and four different scatterer…
We investigate the band structure of chromium nitride using the $N$th-order muffin-tin orbitals (NMTO) based downfolding technique. We obtain downfolded Cr $d$ bands including both $e_{g}$ and $t_{2g}$ states and the hopping integrals of…
We propose that we can realize "tight-binding photonic bands" in metallophotonic waveguide networks, where the photonic bound states localized around the crossings of a network form a tight-binding band. The formation of bound states at the…
Particle transport and localization phenomena in condensed-matter systems can be modeled using a tight-binding lattice Hamiltonian. The ideal experimental emulation of such a model utilizes simultaneous, high-fidelity control and readout of…
We present a general formula for the tight-binding representation of momentum matrix elements needed for calculating the conductivity based on the Kubo-Greenwood formula using atomic orbitals, which are in general not orthogonal to other…
We demonstrate that a Bose-Einstein condensate in an optical lattice forms a reconfigurable matter-wave structure with a band-gap spectrum, which resembles a nonlinear photonic crystal for light waves. We study in detail the case of a…