Investigation of structural and electronic properties of beta-HgS: Molecular dynamics simulations

摘要

The pressure induced phase transition of beta-HgS is studied using an ab initio molecular dynamics simulation. The structural phase transformation from the zinc-blende structure to the NaCl-type structure (space group Fm (3) over barm) and from this structure to CsCl-type structure (Pm (3) over barm) with the application of hydrostatic pressure is predicted. Additionally, the electronic properties of HgS and various physical properties such as the lattice constants, the bulk modulus and the pressure derivative of the bulk modulus are revealed. Furthermore, these phase transitions are obtained using the total energy and enthalpy calculations. According to these calculations these transformations are occurring at about 20 GPa and 28 GPa for F (4) over bar 3m - Fm (3) over barm and Fm (3) over barm - Pm (3) over barm, respectively.