Optical matrix elements in tight-binding models with overlap

Abstract

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 the intra-atomic part. It is shown that, starting with an atomic basis which is not orthogonal, the orthogonalization process induces intra-atomic matrix elements of the coordinate operator and extends the range of the effective Hamiltonian. We analyze simple tight-binding models and show that non-orthogonality plays an important role in optical matrix elements. In addition, the procedure gives formal justification to the nearest-neighbor spin-orbit interaction introduced by Boykin [Phys. Rev \textbf{B} 57, 1620 (1998)] in order to describe the Dresselahaus term which is neglected in empirical tight-binding models.

16 pages 6 figures, to appear in Phys. Rev. B

References in corpus (1)

• Consequences of local gauge symmetry in empirical tight-binding theory

Cited by in corpus (15)

• Systematic analysis method for nonlinear response tensors
• Tight-binding calculations of optical matrix elements for conductivity using non-orthogonal atomic orbitals: Anomalous Hall conductivity in bcc Fe
• Bulk Photovoltaic Effect Driven by Collective Excitations in a Correlated Insulator
• Assessing the role of interatomic position matrix elements in tight-binding calculations of optical properties
• Momentum-resolved spin splitting in Mn-doped trivial CdTe and topological HgTe semiconductors
• Tight-binding study of the magneto-optical properties of gapped graphene
• Tuning optical properties of Ge nanocrystals by Si shell
• Microscopic Electronic Wavefunction and interactions between quasi particles in Empirical Tight-Binding Theory
• Tight binding formulation of the dielectric response in semiconductor nanocrystals
• Spin tunneling through an indirect barrier
• Electronic and optical properties of beryllium chalcogenides/silicon heterostructures
• Ginzburg-Landau action and polarization current in an excitonic insulator model of electronic ferroelectricity
• Choice of the unit cell, selection rules, and optical matrix elements: a tight-binding study of graphene nanoribbons
• Shift photoconductivity in the Haldane model
• Emergent Non-Hermitian Edge Polarisation in an Hermitian Tight-binding Model