3 records found.
Crystal structure, stability and Li superionic conductivity of pyrochlore-type solid electrolyte Li2−xLa(1+x)/3Nb2O6F: a first-principles calculation study
- Journal article
- Creator
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Randy Jalem (author) (Search by this author)National Institute for Materials Science
;
Kazunori Takada (author) (Search by this author)National Institute for Materials Science
;
;Hitoshi Onodera (author) (Search by this author)Shuhei Yoshida (author) (Search by this author) - Keyword
- all solid state batteries, solid electrolytes, first-principles calculation, molecular dynamics simulations
- Date published
- 2024-10-28
- Updated at
- 2025-10-28 08:30:19 +0900
Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study
- Journal article
- Creator
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Shengzhou Li (author) (Search by this author)National Institute for Materials Science
;
Tsuyoshi Miyazaki (author) (Search by this author)National Institute for Materials Science
;
Ayako Nakata (author) (Search by this author)National Institute for Materials Science
- Keyword
- Large-scale DFT, gold nanoparticle, supported nanoparticle, statistic analysis, density of states, principal component analysis, first-principles calculation
- Date published
- 2024-06-21
- Updated at
- 2024-08-31 08:30:29 +0900
Numerical atomic basis orbitals from H to Kr
- Journal article
- Creator
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;T. Ozaki (author) (Search by this author)H. Kino (author) (Search by this author)National Institute for Materials Science
- Keyword
- OpenMX, first-principles calculation, DFT, LCAO, numerical atomic basis, benchmark, molecules, bulks
- Date published
- 2004-05-28
- Updated at
- 2024-01-05 22:11:39 +0900