Structural, vibrational and electronic properties of α′-Ga<sub>2</sub>S<sub>3</sub> under compression
Samuel Gallego‐Parra, R. Vilaplana, O. Gomis, Da Silva, Alberto Otero‐de‐la‐Roza, P. Rodríguez‐Hernández, Alfonso Muñoz, J. González, J. A. Sans, Vanesa Paula Cuenca-Gotor, Jordi Ibáñez, Cătălin Popescu, F. J. Manjón
Abstract
We report a joint experimental and theoretical study of the low-pressure phase of α′-Ga<sub>2</sub>S<sub>3</sub> under compression. The structural, vibrational, topological and electronic properties have been evaluated to reveal the relevance of the vacancy channels and the single and double lone electron pairs in the pressure behaviour of this system.
Topics & Concepts
Vacancy defectElectronic structureLone pairCompression (physics)Materials sciencePhase (matter)Joint (building)CrystallographyThermodynamicsChemistryComputational chemistryPhysicsMoleculeStructural engineeringOrganic chemistryEngineeringChalcogenide Semiconductor Thin FilmsSolid-state spectroscopy and crystallographyCrystal Structures and Properties