MDR: NIMS Materials Data Repository

Keyword: first-principles calculation

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10 records found. Displaying records 1 to 10.

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Numerical atomic basis orbitals from H to Kr

Journal article
Creator: T. Ozaki (author) (Search by this author)

;

H. Kino (author) (Search by this author)

https://orcid.org/0000-0002-8912-686X

National Institute for Materials Science
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

Phonon Olympics: Phonon property and lattice thermal conductivity benchmarking from open-source packages

Journal article
Creator: Alan J. H. McGaughey (author) (Search by this author)

https://orcid.org/0000-0002-0118-6893 (unauthenticated)

;

Lucas Lindsay (author) (Search by this author)

https://orcid.org/0000-0001-9645-7993 (unauthenticated)

;

Hua Bao (author) (Search by this author)

https://orcid.org/0000-0002-3524-2056 (unauthenticated)

;

Tomu Hamakawa (author) (Search by this author)

https://orcid.org/0009-0009-5960-2464 (unauthenticated)

;

Rinkle Juneja (author) (Search by this author)

https://orcid.org/0000-0001-6372-1524 (unauthenticated)

;

Shouhang Li (author) (Search by this author)

https://orcid.org/0000-0001-6287-8394 (unauthenticated)

;

Wu Li (author) (Search by this author)

https://orcid.org/0000-0003-3854-4268 (unauthenticated)

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Ryota Masuki (author) (Search by this author)

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Fanchen Meng (author) (Search by this author)

https://orcid.org/0000-0001-9869-9005 (unauthenticated)

;

Han Meng (author) (Search by this author)

;

Tribhuwan Pandey (author) (Search by this author)

https://orcid.org/0000-0002-0373-7716 (unauthenticated)

;

Cheng Shao (author) (Search by this author)

https://orcid.org/0000-0002-4382-2608 (unauthenticated)

;

Junichiro Shiomi (author) (Search by this author)

https://orcid.org/0000-0002-3552-4555 (unauthenticated)

;

Terumasa Tadano (author) (Search by this author)

https://orcid.org/0000-0002-8132-2161

NIMS Researchers Directory SAMURAI

;

Atsushi Togo (author) (Search by this author)

https://orcid.org/0000-0001-8393-9766

NIMS Researchers Directory SAMURAI

;

Ao Wang (author) (Search by this author)

https://orcid.org/0000-0002-3876-5987 (unauthenticated)

;

Xinyu Zhang (author) (Search by this author)

https://orcid.org/0000-0001-7666-9892 (unauthenticated)
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 Li_2−xLa_(1+x)/3Nb₂O₆F: a first-principles calculation study

Journal article
Creator: Randy Jalem (author) (Search by this author)

https://orcid.org/0000-0001-9505-771X

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

;

Kazunori Takada (author) (Search by this author)

https://orcid.org/0000-0001-7568-1806

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

;

Hitoshi Onodera (author) (Search by this author)

;

Shuhei Yoshida (author) (Search by this author)
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

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

Journal article
Creator: Shengzhou Li (author) (Search by this author)

https://orcid.org/0000-0001-6973-3825

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

;

Tsuyoshi Miyazaki (author) (Search by this author)

https://orcid.org/0000-0003-3534-4404

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

;

Ayako Nakata (author) (Search by this author)

https://orcid.org/0000-0002-3311-6283

National Institute for Materials Science

NIMS Researchers Directory SAMURAI
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

First-principles study on the stability of interstitial carbon and nitrogen and their influence on the plastic deformation mechanisms in a Co–Cr–W–Ni quaternary alloy

Journal article
Creator: Kai Hiyama (author) (Search by this author)

;

Nana Ito (author) (Search by this author)

;

Ryoji Sahara (author) (Search by this author)

https://orcid.org/0000-0003-0788-2985

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

;

Kyosuke Ueda (author) (Search by this author)

;

Takayuki Narushima (author) (Search by this author)
Keyword: Co-Cr-W-Ni alloy, biomaterial, first-principles calculation
Date published: 2026-08-17
Updated at: 2026-08-28 14:08:19 +0900

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)

Journal article
Creator: Ryota Masuki (author) (Search by this author)

https://orcid.org/0000-0002-5407-844X (unauthenticated)

;

Takuya Nomoto (author) (Search by this author)

https://orcid.org/0000-0002-4333-6773 (unauthenticated)

;

Ryotaro Arita (author) (Search by this author)

https://orcid.org/0000-0001-5725-072X (unauthenticated)

;

Terumasa Tadano (author) (Search by this author)

https://orcid.org/0000-0002-8132-2161

National Institute for Materials Science

NIMS Researchers Directory SAMURAI
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

First-principles insights into the atomic structure of carbon-nitrogen-oxygen complex color centers in silicon

Journal article
Creator: UDVARHELYI Peter (author) (Search by this author)

https://orcid.org/0000-0002-7073-1664 (unauthenticated)

International Center for Young Scientists, National Institute for Materials Science
Keyword: color center, quantum defect, first-principles calculation
Date published: 2026-08-18
Updated at: 2026-08-19 16:33:36 +0900

First-principles insights into the atomic structure of carbon-nitrogen-oxygen complex color centers in silicon

Dataset
Creator: UDVARHELYI Peter (author) (Search by this author)

https://orcid.org/0000-0002-7073-1664 (unauthenticated)

International Center for Young Scientists, National Institute for Materials Science
Keyword: color center, quantum defect, first-principles calculation
Date published
Updated at: 2026-08-19 16:44:51 +0900