TY - JOUR
T1 - GGA+U molecular dynamics study of structural and dynamic properties of superionic conductor Ag2Se
AU - Fukushima, Shogo
AU - Misawa, Masaaki
AU - Koura, Akihide
AU - Shimojo, Fuyuki
N1 - Funding Information:
Acknowledgment This study was supported by JST CREST Grant Number JPMJCR18I2, Japan. The authors thank the Supercomputer Center, the Institute for Solid State Physics, University of Tokyo and the Research Institute for Information Technology, Kyushu University for the use of the facilities.
Funding Information:
This study was supported by JST CREST Grant Number JPMJCR18I2, Japan. The authors thank the Supercomputer Center, the Institute for Solid State Physics, University of Tokyo and the Research Institute for Information Technology, Kyushu University for the use of the facilities.
Publisher Copyright:
© 2019 The Physical Society of Japan.
PY - 2019
Y1 - 2019
N2 - 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.
AB - 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.
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U2 - 10.7566/JPSJ.88.115002
DO - 10.7566/JPSJ.88.115002
M3 - Article
AN - SCOPUS:85073060267
SN - 0031-9015
VL - 88
JO - journal of the physical society of japan
JF - journal of the physical society of japan
IS - 11
M1 - 115002
ER -