Keyword: first-principles calculation
Reset all filters

5 records found. Displaying records 1 to 5.

Reset all filters
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
Data-driven-analysis-of-electron-relaxation-times.pdf
Data-driven analysis of electron relaxation times in PbTe-type thermoelectric materials
Journal article
Creator
Yukari Katsura (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Masaya Kumagai (author) (Search by this author)
;
Takushi Kodani (author) (Search by this author)
;
Mitsunori Kaneshige (author) (Search by this author)
;
Yuki Ando (author) (Search by this author)
National Institute for Materials Science
;
Sakiko Gunji (author) (Search by this author)
;
Yoji Imai (author) (Search by this author)
;
Hideyasu Ouchi (author) (Search by this author)
;
Kazuki Tobita (author) (Search by this author)
;
Kaoru Kimura (author) (Search by this author)
;
Koji Tsuda (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI
Keyword
materials informatics, database, data curation, thermoelectric materials, first-principles calculation, electron relaxation time
Date published
2019-12-31
Updated at
2024-10-10 16:31:01 +0900
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
McGaughey et al. 2025 - Phonon Olympics - Phonon property and lattice thermal conductivity benchmarking from open-source packages.pdf
Phonon Olympics: Phonon property and lattice thermal conductivity benchmarking from open-source packages
Journal article
Creator
Alan J. H. McGaughey (author) (Search by this author)
ORCID ;
Lucas Lindsay (author) (Search by this author)
ORCID ;
Hua Bao (author) (Search by this author)
ORCID ;
Tomu Hamakawa (author) (Search by this author)
ORCID ;
Rinkle Juneja (author) (Search by this author)
ORCID ;
Shouhang Li (author) (Search by this author)
ORCID ; ORCID ;
Ryota Masuki (author) (Search by this author)
;
Fanchen Meng (author) (Search by this author)
ORCID ;
Han Meng (author) (Search by this author)
;
Tribhuwan Pandey (author) (Search by this author)
ORCID ;
Cheng Shao (author) (Search by this author)
ORCID ;
Junichiro Shiomi (author) (Search by this author)
ORCID ; ORCID SAMURAI ; ORCID SAMURAI ;
Ao Wang (author) (Search by this author)
ORCID ;
Xinyu Zhang (author) (Search by this author)
ORCID
Keyword
phonon, first-principles calculation, lattice thermal conductivity
Date published
2025-10-07
Updated at
2025-11-13 12:30:10 +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
Filter