10 records found.
Phonon Olympics: Phonon property and lattice thermal conductivity benchmarking from open-source packages
- Article
- Creator
-
Alan J. H. McGaughey
;
Lucas Lindsay
;
Hua Bao
;
Tomu Hamakawa
;
Rinkle Juneja
;
Shouhang Li
;
Wu Li
;
Ryota Masuki
;
Fanchen Meng
;
Han Meng
;
Tribhuwan Pandey
;
Cheng Shao
;
Junichiro Shiomi
;
Terumasa Tadano
;
Atsushi Togo
;
Ao Wang
;
Xinyu Zhang
- Keyword
- phonon, first-principles calculation, lattice thermal conductivity
- Date published
- 2025-10-07
- Updated at
- 2025-11-13 12:30:10 +0900
Crystal structure, stability and Li superionic conductivity of pyrochlore-type solid electrolyte Li2−xLa(1+x)/3Nb2O6F: a first-principles calculation study
- Article
- Creator
-
Randy Jalem
;
Kazunori Takada
;
Hitoshi Onodera
;
Shuhei Yoshida
- 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
第一原理計算を用いた熱伝導・電気伝導予測の前線
- Article
- Creator
-
只野 央将
- Keyword
- first-principles calculation, phonon-phonon interaction, electron-phonon interaction, antiperovskite
- Date published
- [2024年11月]
- Updated at
- 2024-11-06 16:30:33 +0900
Data-driven analysis of electron relaxation times in PbTe-type thermoelectric materials
- Article
- Creator
-
Yukari Katsura
;
Masaya Kumagai
;
Takushi Kodani
;
Mitsunori Kaneshige
;
Yuki Ando
;
Sakiko Gunji
;
Yoji Imai
;
Hideyasu Ouchi
;
Kazuki Tobita
;
Kaoru Kimura
;
Koji Tsuda
- 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
Continuous crossover between insulating ferroelectrics and polar metals: Ab initio calculation of structural phase transitions of (, W, Re, Os)
- Article
- Creator
-
Ryota Masuki
;
Takuya Nomoto
;
Ryotaro Arita
;
Terumasa Tadano
- 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
Roles of Carrier Doping, Band Gap, and Electron Relaxation Time in the Boltzmann Transport Calculations of a Semiconductor’s Thermoelectric Properties
- Article
- Creator
-
Yukari Katsura
;
Hidenori Takagi
;
Kaoru Kimura
- Keyword
- thermoelectric properties, Boltzmann transport calculation, first-principles calculation
- Date published
- 2018-07-01
- Updated at
- 2024-11-22 16:30:51 +0900
Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study
- Article
- Creator
-
Shengzhou Li
;
Tsuyoshi Miyazaki
;
Ayako Nakata
- 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
Investigation of group 13 elements as potential candidates for p-type dopants in the narrow-gap thermoelectric semiconductor α-SrSi2
- Article
- Creator
-
Haruno Kunioka
;
Daishi Shiojiri
;
Shinta Takahashi
;
Kota Hiratsuka
;
Masato Yamaguchi
;
Naomi Hirayama
;
Yoji Imai
;
Motoharu Imai
;
Tsutomu Iida
- Keyword
- silicide, thermoelectric material, doping, first-principles calculation, melt growth, sintering, SrSi2
- Date published
- 2024-04-25
- Updated at
- 2024-07-17 09:05:42 +0900
Numerical atomic basis orbitals from H to Kr
- Article
- Creator
-
T. Ozaki
;
H. Kino
- 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
First-principles calculations of optical constants
- Dataset
- Creator
-
SHINOTSUKA, Hiroshi
;
YOSHIKAWA, Hideki
;
TANUMA, Shigeo
- 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