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.

High-pressure phases of crystalline tellurium: A combined Raman and ab initio study / Marini, Carlo; D., Chermisi; M., Lavagnini; DI CASTRO, Daniele; C., Petrillo; L., Degiorgi; S., Scandolo; Postorino, Paolo. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - STAMPA. - 86:6(2012), pp. 064103-1-064103-5. [10.1103/physrevb.86.064103]

High-pressure phases of crystalline tellurium: A combined Raman and ab initio study

MARINI, CARLO;DI CASTRO, Daniele;POSTORINO, Paolo
2012

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.
2012
01 Pubblicazione su rivista::01a Articolo in rivista
High-pressure phases of crystalline tellurium: A combined Raman and ab initio study / Marini, Carlo; D., Chermisi; M., Lavagnini; DI CASTRO, Daniele; C., Petrillo; L., Degiorgi; S., Scandolo; Postorino, Paolo. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - STAMPA. - 86:6(2012), pp. 064103-1-064103-5. [10.1103/physrevb.86.064103]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/497883
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