| Item type |
デフォルトアイテムタイプ_（フル）(1) |
| 公開日 |
2023-03-18 |
| タイトル |
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|
タイトル |
Structural, electronic, and optical properties of NiAl3: First-principles calculations |
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言語 |
en |
| 作成者 |
Saniz, R.
Ye, Lin-Hui
Shishidou, Tatsuya
Freeman, A.J.
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| アクセス権 |
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アクセス権 |
open access |
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アクセス権URI |
http://purl.org/coar/access_right/c_abf2 |
| 権利情報 |
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|
権利情報 |
Copyright (c) 2006 American Physical Society. |
| 内容記述 |
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内容記述 |
We report ab initio density-functional calculations of the structural, electronic, and optical properties of NiAl3, using the full-potential linearized augmented plane wave method within the generalized gradient approximation to the exchange-correlation potential. The D011 structure is found to be energetically favorable over both the cubic L12 and A15 phases. The density of states around the Fermi energy, including a pseudogap just above it, is dominated by strongly hybridized Ni d and Al p states. We further present a fully first principles study of the optical properties of NiAl3, using the long wavelength random phase approximation expression for the dielectric function obtained within linear response theory, with full matrix elements. Our calculations cover a large frequency range, extending previous theoretical studies to energies going up to and beyond the effective plasma frequency, which we calculate to be ~16.84 eV. Our results are analyzed in the light of the calculated electronic band structure and density of states, and compared with experimental findings. In the low energy range (<5 eV), where data from different experimental techniques coincide, the calculated reflectivity reproduces very well the main features observed. At higher frequencies, we find a Drude-like behavior, dressed by interband transitions. Our findings invite future measurements that will allow a fuller comparison between theory and experiments. |
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言語 |
en |
| 出版者 |
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出版者 |
American Physical Society |
| 言語 |
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|
言語 |
eng |
| 資源タイプ |
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資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
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資源タイプ |
journal article |
| 出版タイプ |
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|
出版タイプ |
VoR |
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出版タイプResource |
http://purl.org/coar/version/c_970fb48d4fbd8a85 |
| 関連情報 |
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識別子タイプ |
DOI |
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関連識別子 |
10.1103/PhysRevB.74.014209 |
| 関連情報 |
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|
識別子タイプ |
DOI |
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関連識別子 |
http://dx.doi.org/10.1103/PhysRevB.74.014209 |
| 収録物識別子 |
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収録物識別子タイプ |
ISSN |
|
収録物識別子 |
1098-0121 |
| 収録物識別子 |
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収録物識別子タイプ |
NCID |
|
収録物識別子 |
AA11187113 |
| 書誌情報 |
Physical Review B - Condensed Matter and Materials Physics
Physical Review B - Condensed Matter and Materials Physics
巻 74,
号 1,
発行日 2006-07-27
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| 旧ID |
18637 |
PhysRevB_74_014209.pdf (517.6 KB)
