%0 Journal Article
	%A W. Paraguassu and  S. Guerini and  C. M. R. Remédios and  P. T. C. Freire
	%D 2012
	%J International Journal of Physical and Mathematical Sciences
	%B World Academy of Science, Engineering and Technology
	%I Open Science Index 68, 2012
	%T Pressure Study on Mn Doped KDP System under Hydrostatic Pressure
	%U https://publications.waset.org/pdf/7834
	%V 68
	%X 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.

	%P 1037 - 1040