5 records found.
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
- 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
Continuous crossover between insulating ferroelectrics and polar metals: Ab initio calculation of structural phase transitions of (, W, Re, Os)
- Journal article
- Creator
-
Ryota Masuki (author) (Search by this author)
https://orcid.org/0000-0002-5407-844X
(unauthenticated)
;
Takuya Nomoto (author) (Search by this author)
https://orcid.org/0000-0002-4333-6773
(unauthenticated)
;
Ryotaro Arita (author) (Search by this author)
https://orcid.org/0000-0001-5725-072X
(unauthenticated)
;
Terumasa Tadano (author) (Search by this author)National Institute for Materials Science
- 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
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
;
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
Roles of Carrier Doping, Band Gap, and Electron Relaxation Time in the Boltzmann Transport Calculations of a Semiconductor’s Thermoelectric Properties
- Journal article
- Creator
-
Yukari Katsura (author) (Search by this author)National Institute for Materials Science
;
;Hidenori Takagi (author) (Search by this author)Kaoru Kimura (author) (Search by this author)
- Keyword
- thermoelectric properties, Boltzmann transport calculation, first-principles calculation
- Date published
- 2018-07-01
- Updated at
- 2024-11-22 16:30:51 +0900
Electronic structure and chemical bonding in semiconducting 3d transition-metal silicides CrSi2, Mn4Si7, and β-FeSi2
- Journal article
- Creator
-
Motoharu Imai (author) (Search by this author)
;
Masao Arai (author) (Search by this author)
- Keyword
- silicides, semiconductor, first-principles calculation, chemical bonding
- Date published
- 2025-06-01
- Updated at
- 2025-07-07 13:24:13 +0900