Pressure-induced structural and electronic phase transitions in GaGeTe

0582995 - ÚFCH JH 2025 RIV US eng J - Journal Article
Pawbake, Amit - Bellin, Ch. - Paulatto, L. - Narang, D. S. - Béneut, K. - Baptiste, B. - Giura, P. - Biscaras, J. - Alabarse, F. - Late, D. J. - Frank, Otakar - Shukla, A.
Pressure-induced structural and electronic phase transitions in GaGeTe.
Physical Review B. Roč. 109, č. 5 (2024), č. článku 054107. ISSN 2469-9950. E-ISSN 2469-9969
R&D Projects: GA ČR(CZ) GX20-08633X
Institutional support: RVO:61388955
Keywords : electronic structures * first principles calculations * infrared spectroscopy
OECD category: Physical chemistry
Impact factor: 3.7, year: 2022
Method of publishing: Limited access
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.109.054107

Chalcogenide-based compounds are an important part of the family of layered materials, extensively studied for their two-dimensional properties. An interesting line of investigation relates to the evolution of their properties with hydrostatic pressure, which could lead to structural transitions and itinerant electronic behavior. Here, we investigate the evolution of a layered ternary compound GaGeTe as a function of pressure with x-ray diffraction, Raman and infrared spectroscopy, and ab initio calculations. The Ge layer retains a germanenelike vibration though enveloped in Ga and Te layers. We show experimental and theoretical evidence of metallization in two steps. At ∼6 GPa Raman and infrared spectroscopic data undergo changes compatible with delocalized charge carriers. Calculations ascribe this to the Fermi-level crossing of a valence band. At ∼16 GPa infrared transmission and Raman modes disappear and x-ray diffraction signals a structural transition to a phase which is metallic according to our calculations. We obtain consistent agreement between experiment and theory concerning the structural, vibrational, and electronic structure evolution with pressure.
Permanent Link: https://hdl.handle.net/11104/0351021