Collective electronic excitations in Ti and Zr and their dihydrides

I. V. Silkin, I. P. Chernov, V. M. Silkin, E. V. Chulkov

Research output: Contribution to journalArticle

Abstract

Electron excitation spectra in Ti and Zr transition metals are calculated in the framework of time-dependent density functional theory. Several peaks found in the obtained loss functions are interpreted as collective excitations. The energy positions of the dominating bulk plasmons are in close agreement with the energy loss experiments. We investigated how the absorption of hydrogen modifies the dielectric properties of these materials. It is shown that the main plasmon energy blueshifts in a such process, again in agreement with experimental observations. On base of the calculated bulk dielectric functions of all these systems, we performed analysis of the excitation spectra at surfaces and nanoparticles. Several plasmon peaks in these systems with rather short lifetimes are found at reduced energies. It is shown how the nanoparticle excitation spectra are modified in the ultraviolet-frequency range upon hydrogen absorption.

Original languageEnglish
Article number075111
JournalPhysical Review B
Volume98
Issue number7
DOIs
Publication statusPublished - 7 Aug 2018

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dihydrides
Hydrogen
Nanoparticles
Plasmons
electronics
Dielectric properties
excitation
Transition metals
Density functional theory
Energy dissipation
nanoparticles
Electrons
hydrogen
plasmons
energy
dielectric properties
energy dissipation
frequency ranges
Experiments
transition metals

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Collective electronic excitations in Ti and Zr and their dihydrides. / Silkin, I. V.; Chernov, I. P.; Silkin, V. M.; Chulkov, E. V.

In: Physical Review B, Vol. 98, No. 7, 075111, 07.08.2018.

Research output: Contribution to journalArticle

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