論文・データセット - MDR: NIMS Materials Data Repository

キーワード: first-principles calculation

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10 件のレコードが見つかりました。

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

論文
著者: 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
キーワード: phonon, first-principles calculation, lattice thermal conductivity
刊行年月日: 2025-10-07
更新時刻: 2025-11-13 12:30:10 +0900

LLNOF_es1_rev_v3.pdf

Crystal structure, stability and Li superionic conductivity of pyrochlore-type solid electrolyte Li_2−xLa_(1+x)/3Nb₂O₆F: a first-principles calculation study

論文
著者: Randy Jalem ; Kazunori Takada ; Hitoshi Onodera ; Shuhei Yoshida
キーワード: all solid state batteries, solid electrolytes, first-principles calculation, molecular dynamics simulations
刊行年月日: 2024-10-28
更新時刻: 2025-10-28 08:30:19 +0900

原稿.pdf

第一原理計算を用いた熱伝導・電気伝導予測の前線

論文
著者: 只野央将
キーワード: first-principles calculation, phonon-phonon interaction, electron-phonon interaction, antiperovskite
刊行年月日: [2024年11月]
更新時刻: 2024-11-06 16:30:33 +0900

Data-driven-analysis-of-electron-relaxation-times.pdf

Data-driven analysis of electron relaxation times in PbTe-type thermoelectric materials

論文
著者: Yukari Katsura ; Masaya Kumagai ; Takushi Kodani ; Mitsunori Kaneshige ; Yuki Ando ; Sakiko Gunji ; Yoji Imai ; Hideyasu Ouchi ; Kazuki Tobita ; Kaoru Kimura ; Koji Tsuda
キーワード: materials informatics, database, data curation, thermoelectric materials, first-principles calculation, electron relaxation time
刊行年月日: 2019-12-31
更新時刻: 2024-10-10 16:31:01 +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)

論文
著者: Ryota Masuki ; Takuya Nomoto ; Ryotaro Arita ; Terumasa Tadano
キーワード: first-principles calculation, phonons, structural phase transition, polar metal, lattice anharmonicity
刊行年月日: 2024-09-03
更新時刻: 2024-09-09 16:30:30 +0900

59_E-M2018813.pdf

Roles of Carrier Doping, Band Gap, and Electron Relaxation Time in the Boltzmann Transport Calculations of a Semiconductor’s Thermoelectric Properties

論文
著者: Yukari Katsura ; Hidenori Takagi ; Kaoru Kimura
キーワード: thermoelectric properties, Boltzmann transport calculation, first-principles calculation
刊行年月日: 2018-07-01
更新時刻: 2024-11-22 16:30:51 +0900

出版版：2024_PhysChemChemPhys_26_20251.pdf

Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study

論文
著者: Shengzhou Li ; Tsuyoshi Miyazaki ; Ayako Nakata
キーワード: Large-scale DFT, gold nanoparticle, supported nanoparticle, statistic analysis, density of states, principal component analysis, first-principles calculation
刊行年月日: 2024-06-21
更新時刻: 2024-08-31 08:30:29 +0900

SrSi2_Ga_Kunioka_J_Mater_Sci_59.pdf

Investigation of group 13 elements as potential candidates for p-type dopants in the narrow-gap thermoelectric semiconductor α-SrSi2

論文
著者: Haruno Kunioka ; Daishi Shiojiri ; Shinta Takahashi ; Kota Hiratsuka ; Masato Yamaguchi ; Naomi Hirayama ; Yoji Imai ; Motoharu Imai ; Tsutomu Iida
キーワード: silicide, thermoelectric material, doping, first-principles calculation, melt growth, sintering, SrSi2
刊行年月日: 2024-04-25
更新時刻: 2024-07-17 09:05:42 +0900

Physical Review B 69 (2004) 195113.pdf

Numerical atomic basis orbitals from H to Kr

論文
著者: T. Ozaki ; H. Kino
キーワード: OpenMX, first-principles calculation, DFT, LCAO, numerical atomic basis, benchmark, molecules, bulks
刊行年月日: 2004-05-28
更新時刻: 2024-01-05 22:11:39 +0900

figures_opticalconst_MDR.pdf

First-principles calculations of optical constants

データセット
著者: SHINOTSUKA, Hiroshi ; YOSHIKAWA, Hideki ; TANUMA, Shigeo
キーワード: first-principles calculation, energy loss function, optical constant, compound semiconductor
刊行年月日: 2021-07-06
更新時刻: 2022-10-03 02:03:24 +0900