Regensburg 2022 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 12: Computational Materials Modelling: Physics of Ensembles 1

MM 12.10: Vortrag

Dienstag, 6. September 2022, 12:45–13:00, H44

First-principles calculations of plasma frequency in an all-electron full-potential framework — Maria K. Pogodaeva, Sergey V. Levchenko, Vladimir P. Drachev, and •Dina Mazitova — Moscow, Russia

We present a first-principles methodology to calculate plasma frequency of using density-functional theory in an all-electron full-potential framework implemented in FHI-aims. The results are compared to the results obtained with pseudopotential approaches and experimental data from photo-emission, absorption, and electron energy loss spectra. We test the approach on seven elemental metals: gold, silver, sodium, copper, palladium, platinum, and aluminum. Our results reproduce experimental values for plasma frequency within 0.1-0.3 eV accuracy compared to experiment for all metals except sodium. Calculated plasma frequency for sodium is consistently overestimated by 0.5 eV by VASP and FHI-aims. For other metals except gold FHI-aims and VASP are in a perfect agreement with each other and with experiment. For gold VASP underestimates plasma frequency by 0.6 eV compared to experiment, but FHI-aims calculates the value within 0.2 eV. Overall, the agreement between the two codes and the experiment is good. This validates our all-electron implementation and allows for further applications of the methodology to more complex systems