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Keyword: first-principles calculation

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3d_ver8_after_proofing_table_250707.pdf

Electronic structure and chemical bonding in semiconducting 3d transition-metal silicides CrSi₂, Mn₄Si₇, and β-FeSi₂

Journal article
Creator: Motoharu Imai (author) (Search by this author)

https://orcid.org/0000-0002-5848-113X

NIMS Researchers Directory SAMURAI

;

Masao Arai (author) (Search by this author)

https://orcid.org/0000-0003-0088-5649

NIMS Researchers Directory SAMURAI
Keyword: silicides, semiconductor, first-principles calculation, chemical bonding
Date published: 2025-06-01
Updated at: 2025-07-07 13:24:13 +0900

apssamp.ver6.pdf

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