Excellence in Research and Innovation for Humanity

S Guerini

Publications

1

Publications

1
7834
Pressure Study on Mn Doped KDP System under Hydrostatic Pressure
Abstract:

High Pressure Raman scattering measurements of KDP:Mn were performed at room temperatures. The X-ray powder diffraction patterns taken at room temperature by Rietveld refinement showed that doped samples of KDP-Mn have the same tetragonal structure of a pure KDP crystal, but with a contraction of the crystalline cell. The behavior of the Raman spectra, in particular the emergence of a new modes at 330 cm-1, indicates that KDP:Mn undergoes a structural phase transition with onset at around 4 GP. First principle density-functional theory (DFT) calculations indicate that tetrahedral rotation with pressure is predominantly around the c crystalline direction. Theoretical results indicates that pressure induced tetrahedral rotations leads to change tetrahedral neighborhood, activating librations/bending modes observed for high pressure phase of KDP:Mn with stronger Raman activity.

Keywords:
Dipotassium molybdate, High pressure, Raman scattering, Phase transition, ab initio