Abstract
A room temperature study of the high-pressure phases of crystalline Te was carried out by combining Raman spectroscopy and density functional theory (DFT)-based calculations. The pressure dependence of the experimental phonon spectrum reveals the occurrence of phase transitions, confirming the high-pressure scenario recently proposed by Hejny and McMahon. The effects of the incommensurate lattice modulation on the vibrational properties of Te are discussed. DFT-based calculations are consistent with the present and previous experimental data and show that the metallization process at 4 GPa is due to charge-bridges between atoms belonging to adjacent chains. A first-principles study of the stability of the 4 GPa phase is here reported and discussed against the insurgence of lattice modulation.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
