Keyword: first-principles calculation

2 records found.

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)
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)
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

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