Keyword: first-principles calculation
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LLNOF_es1_rev_v3.pdf
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
Randy Jalem (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Kazunori Takada (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
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
Dataset
First-principles insights into the atomic structure of carbon-nitrogen-oxygen complex color centers in silicon
Dataset
Creator
UDVARHELYI Peter (author) (Search by this author)
International Center for Young Scientists, National Institute for Materials Science
ORCID
Keyword
color center, quantum defect, first-principles calculation
Date published
Updated at
2026-06-23 11:40:32 +0900
figures_opticalconst_MDR.pdf
First-principles calculations of optical constants
Dataset
Creator
ORCID SAMURAI ; ORCID SAMURAI ; ORCID SAMURAI
Keyword
first-principles calculation, energy loss function, optical constant, compound semiconductor
Date published
2021-07-06
Updated at
2022-10-03 02:03:24 +0900
出版版：2024_PhysChemChemPhys_26_20251.pdf
Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study
Journal article
Creator
Shengzhou Li (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Tsuyoshi Miyazaki (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Ayako Nakata (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI
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
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