Phase transition, structural stability and electrical properties of V or Mn doped ZnSe composites under high pressure.

ABSTRACT: The structural parameters and enthalpies of pure ZnSe and different concentrations of V/Mn:ZnSe at high pressures were calculated using the first principles calculation method based on density functional theory. The lattice constants and bond lengths of all the systems decrease under pressure, and the respective phase transition pressures are obtained from the enthalpy-pressure relationship curves, which show that V/Mn elemental doping reduces the phase transition pressure of ZnSe, and the phase transition pressure further decreases with the increase of the doping concentration. The doping formation energies and the elastic constant criterion at atmospheric and high pressures confirm the structural stability of all the systems within the pressures of this study, and the pugh ratio confirms

SUBMITTER: Liu T 

PROVIDER: S-EPMC11821951 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature