Study of electronic and elastic properties of β‐HgS under high pressure via first‐principles calculations

Abstract

AbstractAn investigation on the electronic and elastic properties of β‐HgS under high pressure was conducted using first‐principles calculations based on density functional theory with the CASTEP code in MS modeling. Our results demonstrate that the sequence of the pressure‐induced phase transition of HgS is from the zinicblende (β‐HgS, space group F43m) to the cinnabar (α‐HgS, space group P3121) to the rocksalt (space group Fm3m) structure. The calculated transition pressures are reported, which are in good agreement with the available experimental results and the previous theoretical data. The pressure effect on the elastic parameters of HgS in the F43m structure is determined theoretically (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)