Keyword: First-principles calculations
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JAP_submit.pdf
Effectiveness of fluorine termination at nitrogen vacancies inside gallium nitride crystals based on first-principles calculations
Journal article
Creator
Yuki Fujishiro (author) (Search by this author)
ORCID ;
Tomoe Yayama (author) (Search by this author)
ORCID ; ORCID SAMURAI ; ORCID SAMURAI ;
Fumiko Akagi (author) (Search by this author)
ORCID
Keyword
Gallium nitride, First-principles calculations, Fluorine termination, Nitrogen vacancies
Date published
2026-02-28
Updated at
2026-04-03 10:13:47 +0900
jpsj.93.123704.pdf
Stability of Correlated Insulating States in Molecular Conductors from First-Principles Calculation
Journal article
Creator
Takao Tsumuraya (author) (Search by this author)
ORCID ; ORCID SAMURAI ;
Hitoshi Seo (author) (Search by this author)
Keyword
First-principles calculations, Density Functional Theory, Molecular Conductors, Strongly Correlated Systems
Date published
2024-12-15
Updated at
2024-11-21 16:30:38 +0900
1-s2.0-S0022309323005793-main.pdf
Large-scale DFT calculations of multi-component glass systems (SiO2)0.70(Al2O3)0.13(XO)0.17 (X = Mg, Ca, Sr, Ba) : Accuracy of classical force fields
Journal article
Creator
Atsushi Tanaka (author) (Search by this author)
;
Atsuki Saito (author) (Search by this author)
;
Takashi Murata (author) (Search by this author)
;
Ayako Nakata (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Tsuyoshi Miyazaki (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI
Keyword
Multi-component glass, First-principles calculations, Large-scale DFT, Classical force fields, Molecular dynamics simulations
Date published
2023-11-25
Updated at
2024-03-05 16:30:21 +0900
ZrO2_Arai_eJSSNT_2025.pdf
Charge States of Ions around Σ5(310)/[001] Grain Boundary in Cubic-ZrO<sub>2</sub> Revealed by First-principles Calculations
Journal article
Creator
Shungo Arai (author) (Search by this author)
;
Koji Shimizu (author) (Search by this author)
;
Anh Khoa Augustin Lu (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Hiroshi Masuda (author) (Search by this author)
;
Hidehiro Yoshida (author) (Search by this author)
;
Satoshi Watanabe (author) (Search by this author)
Keyword
Born effective charges, First-principles calculations, Grain Boundary
Date published
2025-08-23
Updated at
2026-05-01 15:27:40 +0900
ComputMaterSci259(2025)114114.pdf
Valence electron concentration-dependent stability of L1 2 , D023, and D022 ordered phases in high-entropy alloys
Journal article
Creator
Hiroshi Mizuseki (author) (Search by this author)
;
Ryoji Sahara (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Kenta Hongo (author) (Search by this author)
National Institute for Materials Science
ORCID
Keyword
Semi-ordered atomic arrangements, Multicomponent alloys, Multi-principal element alloys, Order–disorder competition, First-principles calculations
Date published
2025-07-23
Updated at
2025-12-24 16:16:53 +0900
R3_MVG paper_MDR.pdf
Enhancing atomic ordering, magnetic and transport properties of Mn2VGa Heusler alloy thin films toward negatively spin-polarized charge injection
Journal article
Creator
Z.H. Li (author) (Search by this author)
Research Center for Magnetic and Spintronic Materials/Nanostructure Analysis Group, National Institute for Materials Science
;
H. Suto (author) (Search by this author)
Research Center for Magnetic and Spintronic Materials/Magnetic Functional Device Group, National Institute for Materials Science
ORCID SAMURAI ;
V. Barwal (author) (Search by this author)
Research Center for Magnetic and Spintronic Materials/Magnetic Functional Device Group, National Institute for Materials Science
;
K. Masuda (author) (Search by this author)
Research Center for Magnetic and Spintronic Materials/Spin Theory Group, National Institute for Materials Science
ORCID SAMURAI ;
T.T. Sasaki (author) (Search by this author)
Research Center for Magnetic and Spintronic Materials/Nanostructure Analysis Group, National Institute for Materials Science
ORCID SAMURAI ;
Z.X. Chen (author) (Search by this author)
Research Center for Magnetic and Spintronic Materials, National Institute for Materials Science
;
H. Tajiri (author) (Search by this author)
Japan Synchrotron Radiation Research Institute (JASRI)
;
L.S.R. Kumara (author) (Search by this author)
Japan Synchrotron Radiation Research Institute (JASRI)
;
T. Koganezawa (author) (Search by this author)
Japan Synchrotron Radiation Research Institute (JASRI)
;
K. Amemiya (author) (Search by this author)
Institute of Meterials Structure Science, KEK
;
S. Kokado (author) (Search by this author)
Shizuoka University
;
K. Hono (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Y. Sakuraba (author) (Search by this author)
Research Center for Magnetic and Spintronic Materials/Magnetic Functional Device Group, National Institute for Materials Science
ORCID SAMURAI
Keyword
Heusler alloy, Atomic order, Magnetic properties, Spintronics, First-principles calculations
Date published
2024-06-13
Updated at
2025-06-24 08:30:47 +0900
Manuscript_Resubmission_Ti3MSiO_LiZhijun_MDR.docx
Crystal Structure and Physical Properties of Au4Al-Type Suboxides in the Ti–Rh–Si–O and Ti–Ir–Si–O Systems
Journal article
Creator
ORCID SAMURAI ;
Xun Kang (author) (Search by this author)
; ORCID SAMURAI ; ORCID SAMURAI ; ORCID SAMURAI ; ORCID SAMURAI ;
Rintaro Oshikiri (author) (Search by this author)
;
Asuka Ishikawa (author) (Search by this author)
;
Takafumi D. Yamamoto (author) (Search by this author)
;
Shintaro Suzuki (author) (Search by this author)
;
Ryuji Tamura (author) (Search by this author)
Keyword
Au4Al-type structure, Oxygen-stabilized alloys, Noncentrosymmetric materials, Multiband metallicity, Synchrotron X-ray diffraction, Ti3RhSiO and Ti3IrSiO, First-principles calculations
Date published
2025-03-17
Updated at
2026-03-05 16:30:21 +0900
05dc08fa-ae0b-9c21-78e7-77b5883c0f65.pdf
Hydrogen embrittlement in Al–Zn–Mg alloys: Semispontaneous decohesion of precipitates
Journal article
Creator
Kazuyuki Shimizu (author) (Search by this author)
;
Hiroyuki Toda (author) (Search by this author)
;
Kyosuke Hirayama (author) (Search by this author)
;
Hiro Fujihara (author) (Search by this author)
;
Tomohito Tsuru (author) (Search by this author)
;
Masatake Yamaguchi (author) (Search by this author)
;
Taisuke T. Sasaki (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Masayuki Uesugi (author) (Search by this author)
;
Akihisa Takeuchi (author) (Search by this author)
Keyword
Hydrogen embrittlement, Al–Zn–Mg alloys, Aluminum alloys, X-ray tomography, First-principles calculations
Date published
2025-02-18
Updated at
2026-01-05 14:33:57 +0900
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