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Resource type
Journal article(5)
Keyword
density functional theory (5)
Al-Nb-Ni (1)
CALPHAD (1)
SQS (1)
Thermoelectric properties (1)
carrier transport (1)
cerium dioxide (1)
defect (1)
electron and hole pockets (1)
electronic structure (1)
(more)
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Creative Commons BY Attribution 4.0 International (2)
Creative Commons BY-NC-ND Attribution-NonCommercial-NoDerivs 4.0 International (2)
In Copyright (1)
File type
application/pdf (5)
video/mp4 (1)
Keyword: density functional theory
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5 records found.
Near-surface defects break symmetry in water adsorption on CeO2−x(111)
Journal article
Creator
Oscar Custance
(author) (
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)
https://orcid.org/0000-0001-7931-603X
NIMS Researchers Directory SAMURAI
Oscar Custance
;
Manuel González Lastre
(author) (
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)
https://orcid.org/0009-0000-2299-6687
(unauthenticated)
Manuel González Lastre
;
Kyungmin Kim
(author) (
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)
https://orcid.org/0000-0002-3147-5100
(unauthenticated)
Kyungmin Kim
;
Estefanía Fernández-Villanueva
(author) (
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)
https://orcid.org/0000-0002-9419-0786
(unauthenticated)
Estefanía Fernández-Villanueva
;
Pablo Pou
(author) (
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)
https://orcid.org/0000-0002-5854-8218
(unauthenticated)
Pablo Pou
;
Masayuki Abe
(author) (
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)
https://orcid.org/0000-0001-5619-3911
(unauthenticated)
Masayuki Abe
;
Hossein Sepehri-Amin
(author) (
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)
https://orcid.org/0000-0002-7856-7897
NIMS Researchers Directory SAMURAI
Hossein Sepehri-Amin
;
Shigeki Kawai
(author) (
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)
https://orcid.org/0000-0003-2128-0120
NIMS Researchers Directory SAMURAI
Shigeki Kawai
;
M. Verónica Ganduglia-Pirovano
(author) (
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)
https://orcid.org/0000-0003-2408-8898
(unauthenticated)
M. Verónica Ganduglia-Pirovano
;
Ruben Perez
(author) (
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)
https://orcid.org/0000-0001-5896-541X
(unauthenticated)
Ruben Perez
Keyword
scanning probe microscopy
,
cerium dioxide
,
water
,
surface
,
thin films
,
density functional theory
Date published
2026-01-23
Updated at
2026-02-08 08:30:20 +0900
Thermoelectric properties of marcasite-type compounds MSb
2
(M = Ta, Nb): a combined experimental and computational study
Journal article
Creator
Shamim Sk
(author) (
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)
Shamim Sk
;
Naoki Sato
(author) (
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)
https://orcid.org/0000-0002-6429-0591
NIMS Researchers Directory SAMURAI
Naoki Sato
;
Takao Mori
(author) (
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)
https://orcid.org/0000-0003-2682-1846
NIMS Researchers Directory SAMURAI
Takao Mori
Keyword
Thermoelectric properties
,
density functional theory
,
electronic structure
,
electron and hole pockets
,
semi-classical Boltzmann theory
,
power factor
Date published
2025-03-31
Updated at
2026-02-18 12:30:04 +0900
A high voltage aqueous proton battery using an optimized operation of a MoO3 positive electrode
Journal article
Creator
Atsunori Ikezawa
(author) (
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)
https://orcid.org/0000-0002-8857-7159
(unauthenticated)
Tokyo Institute of Technology
Atsunori Ikezawa
;
KOYAMA, Yukinori
(author) (
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)
https://orcid.org/0000-0002-7090-4430
Research and Services Division of Materials Data and Integrated System/Device Materials Informatics Group, National Institute for Materials Science
NIMS Researchers Directory SAMURAI
KOYAMA, Yukinori
;
Tadaaki Nishizawa
(author) (
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)
Tokyo Institute of Technology
Tadaaki Nishizawa
;
Hajime Arai
(author) (
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)
https://orcid.org/0000-0001-6695-637X
(unauthenticated)
Tokyo Institute of Technology
Hajime Arai
Keyword
proton battery
,
molybdenum trioxide
,
operando x-ray diffraction
,
density functional theory
Date published
2023-01-06
Updated at
2024-01-05 22:11:59 +0900
Nanoscale Origin of Strong Charge Carrier Scattering at Grain Boundaries in Orthorhombic SnSe Semiconductor Thin Films
Journal article
Creator
Xinyi He
(author) (
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)
Xinyi He
;
Kenji Matsuo
(author) (
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)
Kenji Matsuo
;
Takayoshi Katase
(author) (
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)
https://orcid.org/0000-0002-2593-7487
(unauthenticated)
Takayoshi Katase
;
Kota Hanzawa
(author) (
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)
https://orcid.org/0000-0002-0995-9360
(unauthenticated)
Kota Hanzawa
;
Hideto Yoshida
(author) (
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)
Hideto Yoshida
;
Shigenori Ueda
(author) (
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)
https://orcid.org/0000-0001-9425-0614
NIMS Researchers Directory SAMURAI
Shigenori Ueda
;
Hidenori Hiramatsu
(author) (
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)
https://orcid.org/0000-0002-5664-5831
(unauthenticated)
Hidenori Hiramatsu
;
Hideo Hosono
(author) (
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)
https://orcid.org/0000-0001-9260-6728
NIMS Researchers Directory SAMURAI
Hideo Hosono
;
Toshio Kamiya
(author) (
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)
Toshio Kamiya
Keyword
tin selenide
,
thermoelectric material
,
epitaxial film
,
carrier transport
,
defect
,
density functional theory
Date published
2025-04-25
Updated at
2025-05-15 08:38:54 +0900
First-principles thermodynamic modeling for the Al-Nb-Ni ternary system
Journal article
Creator
Arkapol Saengdeejing
(author) (
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)
https://orcid.org/0000-0001-8739-3262
National Institute for Materials Science
NIMS Researchers Directory SAMURAI
Arkapol Saengdeejing
;
Ryoji Sahara
(author) (
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)
https://orcid.org/0000-0003-0788-2985
National Institute for Materials Science
NIMS Researchers Directory SAMURAI
Ryoji Sahara
;
Yoshiaki Toda
(author) (
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)
https://orcid.org/0000-0002-8343-2890
National Institute for Materials Science
NIMS Researchers Directory SAMURAI
Yoshiaki Toda
Keyword
CALPHAD
,
density functional theory
,
SQS
,
first principles
,
thermodynamic database
,
Al-Nb-Ni
Date published
2024-12-31
Updated at
2024-12-05 12:47:48 +0900
Keyword
density functional theory
(5)
Al-Nb-Ni
(1)
CALPHAD
(1)
SQS
(1)
Thermoelectric properties
(1)
carrier transport
(1)
cerium dioxide
(1)
defect
(1)
electron and hole pockets
(1)
electronic structure
(1)
epitaxial film
(1)
first principles
(1)
molybdenum trioxide
(1)
operando x-ray diffraction
(1)
power factor
(1)
proton battery
(1)
scanning probe microscopy
(1)
semi-classical Boltzmann theory
(1)
surface
(1)
thermodynamic database
(1)
thermoelectric material
(1)
thin films
(1)
tin selenide
(1)
water
(1)
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