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Título: | Assessing the role of interatomic position matrix elements in tight-binding calculations of optical properties |
Autor: | Ibañez-Azpiroz, Julen CSIC ORCID; Juan, Fernando de; Souza, Ivo CSIC ORCID | Fecha de publicación: | 2022 | Editor: | SciPost Foundation | Citación: | SciPost Physics 12: 070 (2022) | Resumen: | We study the role of hopping matrix elements of the position operator ^r in tight-binding calculations of linear and nonlinear optical properties of solids. Our analysis relies on a Wannier-interpolation scheme based on ab initio calculations, which automatically includes matrix elements of ^r between different Wannier orbitals. A common approximation, both in empirical tight-binding and in Wannier-interpolation calculations, is to discard those matrix elements, in which case the optical response only depends on the on-site energies, Hamiltonian hoppings, and orbital centers. We find that interatomic ^r-hopping terms make a sizeable contribution to the shift photocurrent in monolayer BC2N, a covalent acentric crystal. If a minimal basis of pz orbitals on the carbon atoms is used to model the band-edge response, even the dielectric function becomes strongly dependent on those terms. | Versión del editor: | https://doi.org/10.21468/SciPostPhys.12.2.070 | URI: | http://hdl.handle.net/10261/303208 | DOI: | 10.21468/SciPostPhys.12.2.070 | E-ISSN: | 2542-4653 |
Aparece en las colecciones: | (CFM) Artículos |
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