- electronic structure (6)
- linear response theory (1)
- Dzyaloshinskii–Moriya interactions (1)
- Thermoelectric properties (1)
- X-ray absorption spectroscopy (1)
- crystal structure (1)
- density functional theory (1)
- electron and hole pockets (1)
- exchange interactions (1)
- first principles calculation (1)
6 records found. Displaying records 1 to 6.
First-principles study on electronic structure and optical properties of Mn-doped Ba<sub>3</sub>V<sub>2</sub>O<sub>8</sub>
- Journal article
- Creator
-
;Hiroki Kojima (author) (Search by this author);Taiyo Inada (author) (Search by this author);Shigenori Matsushima (author) (Search by this author);Junko Ishii (author) (Search by this author);Kenji Obata (author) (Search by this author)Masao Arai (author) (Search by this author)National Institute for Materials Science
- Keyword
- pigment, first principles calculation, electronic structure, optical property
- Date published
- 2026-04-01
- Updated at
- 2026-04-10 14:19:39 +0900
Valence Band Modulation Using Cationic Filled p Orbitals toward p-Type Conduction
- Journal article
- Creator
-
Hiroshi Mizoguchi (author) (Search by this author)National Institute for Materials Science
;
Satoru Matsuishi (author) (Search by this author)National Institute for Materials Science
;
Hiroyo Segawa (author) (Search by this author)National Institute for Materials Science
;
Noriko Saito (author) (Search by this author)National Institute for Materials Science
;
Hideo Hosono (author) (Search by this author)National Institute for Materials Science
- Keyword
- electronic structure
- Date published
- 2025-03-19
- Updated at
- 2025-03-26 17:26:44 +0900
Thermoelectric properties of marcasite-type compounds MSb2 (M = Ta, Nb): a combined experimental and computational study
- Journal article
- Creator
-
;Shamim Sk (author) (Search by this author)Naoki Sato (author) (Search by this author)
;
Takao Mori (author) (Search by this author)
- 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
Effect of Ca substitution on crystal structure and band gap of solar cell material BaSi2
- Journal article
- Creator
-
Motoharu Imai (author) (Search by this author)National Institute for Materials Science
;
Yoshitaka Matsushita (author) (Search by this author)National Institute for Materials Science
- Keyword
- silicide, semiconductor, crystal structure, optical properties, electronic structure
- Date published
- 2024-01-06
- Updated at
- 2026-01-06 08:30:34 +0900
Linear response theories for interatomic exchange interactions
- Journal article
- Creator
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I V Solovyev (author) (Search by this author)National Institute for Materials Science
- Keyword
- electronic structure, linear response theory, exchange interactions, Dzyaloshinskii–Moriya interactions, ligand states, transition-metal oxides and related compounds
- Date published
- 2024-06-05
- Updated at
- 2024-03-19 16:57:38 +0900
Oxygen on-site Coulomb energy in Pr1.3−xLa0.7CexCuO4 and Bi2Sr2CaCu2O8+δ and its relation with Heisenberg exchange
- Journal article
- Creator
-
A. Chainani (author) (Search by this author)
https://orcid.org/0000-0002-5639-5393
(unauthenticated)
;
;M. Horio (author) (Search by this author);C.-M. Cheng (author) (Search by this author);D. Malterre (author) (Search by this author)K. Sheshadri (author) (Search by this author)
https://orcid.org/0000-0002-5264-5113
(unauthenticated)
;
;M. Kobayashi (author) (Search by this author);K. Horiba (author) (Search by this author);H. Kumigashira (author) (Search by this author)T. Mizokawa (author) (Search by this author)
https://orcid.org/0000-0002-7682-2348
(unauthenticated)
;
;M. Oura (author) (Search by this author)M. Taguchi (author) (Search by this author)
https://orcid.org/0000-0001-7047-4955
(unauthenticated)
;
;Y. Mori (author) (Search by this author);A. Takahashi (author) (Search by this author);T. Konno (author) (Search by this author);T. Ohgi (author) (Search by this author);H. Sato (author) (Search by this author)T. Adachi (author) (Search by this author)
https://orcid.org/0000-0002-9223-8483
(unauthenticated)
;
;Y. Koike (author) (Search by this author)T. Mochiku (author) (Search by this author)National Institute for Materials Science
;
K. Hirata (author) (Search by this author)National Institute for Materials Science
;
;S. Shin (author) (Search by this author)M. K. Wu (author) (Search by this author)
https://orcid.org/0000-0001-6681-0098
(unauthenticated)
;
A. Fujimori (author) (Search by this author)
https://orcid.org/0000-0003-4876-0634
(unauthenticated)
- Keyword
- electronic structure, X-ray absorption spectroscopy, resonant photoemission spectroscopy, high-Tc superconductor
- Date published
- 2023-05-30
- Updated at
- 2024-03-21 12:30:25 +0900