The structural and dynamic properties of the superionic phase of Ag2Se are investigated by ab initio molecular dynamics simulations. Our results demonstrate that the Hubbard on-site Coulomb interaction for Ag 4d electrons within the GGA+U approach correctly reproduces the bcc structure of Se sublattice as well as the diffusive behavior of Ag atoms. Conversely, a relatively large deformation is observed in the bcc lattice without the on-site Coulomb correction.
ASJC Scopus subject areas
- Physics and Astronomy(all)