GGA+U molecular dynamics study of structural and dynamic properties of superionic conductor Ag2Se

Shogo Fukushima, Masaaki Misawa, Akihide Koura, Fuyuki Shimojo

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Article number115002
Journaljournal of the physical society of japan
Volume88
Issue number11
DOIs
Publication statusPublished - 2019
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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