Gga Plus U Molecular Dynamics Study Of Structural And Dynamic Properties Of Superionic Conductor Ag2se

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.