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Keyword: first-principles calculation

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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

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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

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)

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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)

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Rinkle Juneja (author) (Search by this author)

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

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Shouhang Li (author) (Search by this author)

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

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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)

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Han Meng (author) (Search by this author)

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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)

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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

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Atsushi Togo (author) (Search by this author)

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

NIMS Researchers Directory SAMURAI

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Ao Wang (author) (Search by this author)

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

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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

First-principles calculations of optical constants

Dataset
Creator: SHINOTSUKA, Hiroshi (author) (Search by this author)

https://orcid.org/0000-0001-5147-1396

NIMS Researchers Directory SAMURAI

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YOSHIKAWA, Hideki (author) (Search by this author)

https://orcid.org/0000-0002-7389-8865

NIMS Researchers Directory SAMURAI

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TANUMA, Shigeo (author) (Search by this author)

https://orcid.org/0000-0003-2628-9941

NIMS Researchers Directory SAMURAI
Keyword: first-principles calculation, energy loss function, optical constant, compound semiconductor
Date published: 2021-07-06
Updated at: 2022-10-03 02:03:24 +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: 2026-06-23 11:40:32 +0900