Ab Initio Study of the Crystalline Structure of HgS under Low and High Pressure
Ahmed Amine Aidouni,
Abdelkader Aissat,
Mounir Ould-Mohamed,
Mohamed El Amine Benamar,
Samuel Dupont,
Jean Pierre Vilcot
Affiliations
Ahmed Amine Aidouni
Department of Material Science, Faculty of Material Science, Mathematics and Computer Science, University of Ahmed Draya, Adrar 01000, Algeria
Abdelkader Aissat
Department of Material Science, Faculty of Material Science, Mathematics and Computer Science, University of Ahmed Draya, Adrar 01000, Algeria
Mounir Ould-Mohamed
LPTHIRM-Physics Department, Faculty of Sciences, University of Blida 1, P.O. Box 270, Blida 09000, Algeria
Mohamed El Amine Benamar
Department of Material Science, Faculty of Material Science, Mathematics and Computer Science, University of Ahmed Draya, Adrar 01000, Algeria
Samuel Dupont
Institute of Electronics, Microelectronics and Nanotechnology (IEMN)—UMR CNRS 8520, University of Sciences and Technologies of Lille 1, Avenue Poincare, BP 60069, 59652 Villeneuve of Ascq, France
Jean Pierre Vilcot
Institute of Electronics, Microelectronics and Nanotechnology (IEMN)—UMR CNRS 8520, University of Sciences and Technologies of Lille 1, Avenue Poincare, BP 60069, 59652 Villeneuve of Ascq, France
This study analyzes the lattice dynamics of HgS under various pressures using ab initio self-consistent calculations based on the plane-wave method (PW) and generalized gradient approximation (GGA). The static study, performed by enthalpy calculations, predicts that the transition from the cinnabar phase (α-HgS) to the zinc-blende B3 (β-HgS) or wurtzite (2H) structures occurs at very low pressures, at 0.65 or 0.70 GPa, respectively. Furthermore, the transition from β-HgS to the rocksalt (B1) phase occurs at 7 GPa, and at high pressure, specifically at 110 GPa, HgS can adopt the CsCl (B2) phase. The mechanical study confirms the stability of the β and 2H phases at 0 GPa. Phonon calculations corroborate the results of the static and mechanical studies regarding stability (α→0.7GPa2H→0.9GPaβ), and the results indicate that the instabilities of the transverse acoustic (TA) modes, induced by the application of pressures of 10.5 GPa, 21 GPa, and 190 GPa, are responsible for the observed phase transitions in part of the Brillouin.
