1. Ab initio optical and energy loss spectra of transition metal monopnictides TaAs, TaP, NbAs, and NbP
- Author
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Davide Grassano, Olivia Pulci, and Friedhelm Bechstedt
- Subjects
Physics ,Condensed Matter - Materials Science ,Ab initio ,Materials Science (cond-mat.mtrl-sci) ,FOS: Physical sciences ,General Physics and Astronomy ,02 engineering and technology ,Electron ,Fermion ,Computational Physics (physics.comp-ph) ,021001 nanoscience & nanotechnology ,01 natural sciences ,Molecular physics ,Spectral line ,Semimetal ,Settore FIS/03 - Fisica della Materia ,Ion ,0103 physical sciences ,Density functional theory ,010306 general physics ,0210 nano-technology ,Absorption (electromagnetic radiation) ,Physics - Computational Physics - Abstract
Transition metal monopnictides represent a new class of topological semimetals with low-energy excitations, namely, Weyl fermions. We report optical properties across a wide spectral energy range for TaAs, TaP, NbAs and NbP, calculated within density functional theory. Spectra are found to be somewhat independent of the anion and the light polarization. Their features are explained in terms of the upper $s$, $p$, $d$, and $f$ electrons. Characteristic absorption features are related to the frequency dependence of the Fresnel reflectivity. While the lower part of the energy loss spectra is dominated by plasmonic features, the high-energy structures are explained by interband transitions., Comment: Added reference 21 to "S.-Y. Xu, et al, Science 349, 613 (2015)"
- Published
- 2018
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