Related papers: Tight-binding parameterization for photonic band g…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
This review work addresses the recent advances in solving more comprehensive Hamiltonians. The generalized tight-binding model is developed to investigate the feature-rich quantization phenomena in emergent 2D materials. The mutli-orbital…
We construct and characterize tight binding Hamiltonians which contain a completely flat topological band made of continuum lowest Landau level wavefunctions sampled on a lattice. We find an infinite family of such Hamiltonians, with simple…
For a previously published study of the titanium hcp (alpha) to omega (omega) transformation, a tight-binding model was developed for titanium that accurately reproduces the structural energies and electron eigenvalues from all-electron…
We explore special features of quantum light-matter interactions inside structured waveguides due to their finite bandwidth, band edges, and non-trivial topological properties. We model the waveguides as either a tight-binding (TB) chain or…
We review the electronic properties of bilayer graphene, beginning with a description of the tight-binding model of bilayer graphene and the derivation of the effective Hamiltonian describing massive chiral quasiparticles in two parabolic…
We review recent research on the transport properties of classical waves through chaotic systems with special emphasis on microwaves and sound waves. Inasmuch as these experiments use antennas or transducers to couple waves into or out of…
This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and give practical recipes for…
A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…
This work theoretically explores how to emulate twisted double bilayer graphene with ultracold atoms in multiorbital optical lattices. In particular, the quadratic band touching of Bernal stacked bilayer graphene is emulated using a square…
We propose a five-band tight-binding model for the Fe-As layers of iron pnictides with the hopping amplitudes calculated within the Slater-Koster framework. The band structure found in DFT, including the orbital content of the bands, is…
A major hurdle in understanding the phase diagram of twisted bilayer graphene (TBLG) are the roles of lattice relaxation and electronic structure on isolated band flattening near magic twist angles. In this work, the authors develop an…
We theoretically study the optical absorption property of twisted bilayer graphenes with various stacking geometries, and demonstrate that the spectroscopic characteristics serve as a fingerprint to identify the rotation angle between two…
We describe a versatile mechanism that provides tight-binding models with an enriched, topologically nontrivial bandstructure. The mechanism is algebraic in nature, and leads to tight-binding models that can be interpreted as a non-trivial…
Band structure analysis is central to understanding wave propagation in periodic media; however, it becomes challenging in open systems owing to energy leakage. Photonic crystal (PhC) slabs exemplify such systems, featuring periodicity in…
Anatase TiO$_2$ is among the most studied materials for light-energy conversion applications, but the nature of its fundamental charge excitations is still unknown. Yet it is crucial to establish whether light absorption creates…
We investigate the effect of orbital overlap on optical matrix elements in empirical tight-binding models. Empirical tight-binding models assume an orthogonal basis of (atomiclike) states and a diagonal coordinate operator which neglects…
In this work we present a comparison of multiband k.p-models, the effective bond-orbital approach, and an empirical tight-binding model to calculate the electronic structure for the example of a truncated pyramidal GaN/AlN self-assembled…
The linear combination of atomic orbitals (LCAO) method uses a small basis set in exchange for expensive matrix element calculations. The most efficient approximation for the matrix element calculations is the two-center approximation (2CA)…
We study theoretically ultracold collisions in quasi one-dimensional optical traps for bosonic and fermionic reactive molecules in the presence of a periodic potential along the trap axis. Elastic, reactive, and umklapp processes due to…