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first-principles calculation (11)
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キーワード: first-principles calculation
全ての絞り込みを解除
11 件のレコードが見つかりました。
Phonon Olympics: Phonon property and lattice thermal conductivity benchmarking from open-source packages
ジャーナル論文
著者
Alan J. H. McGaughey
(author) (
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)
https://orcid.org/0000-0002-0118-6893
(unauthenticated)
Alan J. H. McGaughey
;
Lucas Lindsay
(author) (
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)
https://orcid.org/0000-0001-9645-7993
(unauthenticated)
Lucas Lindsay
;
Hua Bao
(author) (
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)
https://orcid.org/0000-0002-3524-2056
(unauthenticated)
Hua Bao
;
Tomu Hamakawa
(author) (
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)
https://orcid.org/0009-0009-5960-2464
(unauthenticated)
Tomu Hamakawa
;
Rinkle Juneja
(author) (
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)
https://orcid.org/0000-0001-6372-1524
(unauthenticated)
Rinkle Juneja
;
Shouhang Li
(author) (
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)
https://orcid.org/0000-0001-6287-8394
(unauthenticated)
Shouhang Li
;
Wu Li
(author) (
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)
https://orcid.org/0000-0003-3854-4268
(unauthenticated)
Wu Li
;
Ryota Masuki
(author) (
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)
Ryota Masuki
;
Fanchen Meng
(author) (
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)
https://orcid.org/0000-0001-9869-9005
(unauthenticated)
Fanchen Meng
;
Han Meng
(author) (
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)
Han Meng
;
Tribhuwan Pandey
(author) (
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)
https://orcid.org/0000-0002-0373-7716
(unauthenticated)
Tribhuwan Pandey
;
Cheng Shao
(author) (
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)
https://orcid.org/0000-0002-4382-2608
(unauthenticated)
Cheng Shao
;
Junichiro Shiomi
(author) (
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)
https://orcid.org/0000-0002-3552-4555
(unauthenticated)
Junichiro Shiomi
;
Terumasa Tadano
(author) (
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)
https://orcid.org/0000-0002-8132-2161
NIMS Researchers Directory SAMURAI
Terumasa Tadano
;
Atsushi Togo
(author) (
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)
https://orcid.org/0000-0001-8393-9766
NIMS Researchers Directory SAMURAI
Atsushi Togo
;
Ao Wang
(author) (
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)
https://orcid.org/0000-0002-3876-5987
(unauthenticated)
Ao Wang
;
Xinyu Zhang
(author) (
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)
https://orcid.org/0000-0001-7666-9892
(unauthenticated)
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
キーワード
first-principles calculation
(11)
Boltzmann transport calculation
(1)
DFT
(1)
LCAO
(1)
Large-scale DFT
(1)
OpenMX
(1)
SrSi2
(1)
all solid state batteries
(1)
antiperovskite
(1)
benchmark
(1)
bulks
(1)
chemical bonding
(1)
compound semiconductor
(1)
data curation
(1)
database
(1)
density of states
(1)
doping
(1)
electron relaxation time
(1)
electron-phonon interaction
(1)
energy loss function
(1)
gold nanoparticle
(1)
lattice anharmonicity
(1)
lattice thermal conductivity
(1)
materials informatics
(1)
melt growth
(1)
molecular dynamics simulations
(1)
molecules
(1)
numerical atomic basis
(1)
optical constant
(1)
phonon
(1)
phonon-phonon interaction
(1)
phonons
(1)
polar metal
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principal component analysis
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semiconductor
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silicide
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silicides
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sintering
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solid electrolytes
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statistic analysis
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structural phase transition
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supported nanoparticle
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thermoelectric material
(1)
thermoelectric materials
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thermoelectric properties
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RDE送り状
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