Keyword: first-principles calculation
Reset all filters

6 records found.

Reset all filters
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
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
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
Physical Review B 69 (2004) 195113.pdf
Numerical atomic basis orbitals from H to Kr
Journal article
Creator
T. Ozaki (author) (Search by this author)
;
H. Kino (author) (Search by this author)
National Institute for Materials Science
ORCID
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
apssamp.ver6.pdf
Continuous crossover between insulating ferroelectrics and polar metals: Ab initio calculation of structural phase transitions of Li B O 3 ( B = Ta , W, Re, Os)
Journal article
Creator
Ryota Masuki (author) (Search by this author)
ORCID ;
Takuya Nomoto (author) (Search by this author)
ORCID ;
Ryotaro Arita (author) (Search by this author)
ORCID ;
Terumasa Tadano (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI
Keyword
first-principles calculation, phonons, structural phase transition, polar metal, lattice anharmonicity
Date published
2024-09-03
Updated at
2024-09-09 16:30:30 +0900
Filter