Dresden 2020 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 75: Poster IIIB
HL 75.6: Poster
Thursday, March 19, 2020, 15:00–17:30, P2/3OG
Raman spectra under hydrostatic pressure: a first principles investigation — •Jan M. Waack1,2, Marcel Giar1, and Christian Heiliger1,2 — 1Institut für theoretische Physik, Justus-Liebig-Universität Gießen, Gießen — 2Zentrum für Materialforschung (LaMa), Justus-Liebig-Universität Gießen, Gießen
In a first principles investigations the vibrational properties of Cu4O3 (paramelaconite) under hydrostatic pressure were derived from DFT calculations. With increasing hydrostatic pressure on the system, imaginary phonon frequencies occur. These determine the limit of the stability of the tetragonal Cu4O3 in respect to hydrostatic pressure. It became recognizable, that the influence on intensities of Raman peaks strongly depends on the laser wavelength. The resulting effects on Raman spectra are discussed. Additionally, a change of the lattice parameters leads to a clear shift of the Raman peak positions. The impact on the calculations of Raman spectra are explained.