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Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method

Oleksandr Motornyi1*, Nathalie Vast1*, Iurii Timrov2*, Oscar Baseggio3*, Stefano Baroni3,4*, Andrea Dal Corso3,4*

1 Laboratoire des Solides Irradiés, CEA/DRF/IRAMIS, École Polytechnique, CNRS, Institut Polytechnique de Paris, 91128 Palaiseau cédex, France

2 Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

3 Scuola Internazionale Superiore di Studi Avanzati (SISSA), Via Bonomea 265, IT-34136 Trieste, Italy

4 CNR-IOM DEMOCRITOS, Via Bonomea 265, IT-34136 Trieste, Italy

* Corresponding authors emails: motorny.sasha@gmail.com, nathalie.vast@polytechnique.edu, iurii.timrov@epfl.ch, obaseggi@sissa.it, baroni@sissa.it, dalcorso@sissa.it
DOI10.24435/materialscloud:w0-sz [version v1]

Publication date: Jul 07, 2020

How to cite this record

Oleksandr Motornyi, Nathalie Vast, Iurii Timrov, Oscar Baseggio, Stefano Baroni, Andrea Dal Corso, Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method, Materials Cloud Archive 2020.71 (2020), doi: 10.24435/materialscloud:w0-sz.

Description

The implementation of ultrasoft pseudopotentials into time-dependent density-functional perturbation theory is detailed for both the Sternheimer approach and the Liouville-Lanczos (LL) method, and equations are presented in the scalar relativistic approximation for periodic solids with finite momentum transfer q. The LL method is applied to calculations of the electron energy loss (EEL) spectrum of face-centered cubic bulk Au both at vanishing and finite q. Our study reveals the richness of the physics underlying the various contributions to the density fluctuation in gold. In particular, our calculations suggest the existence in gold of two quasiseparate 5d and 6s electron gasses, each one oscillating with its own frequency at, respectively, 5.1 eV and 10.2 eV. We find that the contribution near 2.2 eV comes from 5d to 6s interband transitions modified by the intraband contribution to the real part of the dielectric function, which we call a mixed excitation.

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Keywords

DFT TDDFT Liouville-Lanczos method Sternheimer equations plasmons loss function EELS Quantum ESPRESSO GENCI EU-MaX MARVEL/OSP gold mixed excitations interband transitions intraband transitions

Version history:

2020.71 (version v1) [This version] Jul 07, 2020 DOI10.24435/materialscloud:w0-sz