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Noncollinear magnetism in liquid oxygen: A first-principles molecular dynamics study
https://doi.org/10.24517/00010164
https://doi.org/10.24517/0001016417f5aff3-d713-4fda-9ca6-f025ab56db32
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
SC-PR-ODA-T-134402.pdf (308.3 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||||
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| 公開日 | 2017-10-03 | |||||||
| タイトル | ||||||||
| タイトル | Noncollinear magnetism in liquid oxygen: A first-principles molecular dynamics study | |||||||
| 言語 | ||||||||
| 言語 | eng | |||||||
| 資源タイプ | ||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||
| 資源タイプ | journal article | |||||||
| ID登録 | ||||||||
| ID登録 | 10.24517/00010164 | |||||||
| ID登録タイプ | JaLC | |||||||
| 著者 |
Oda, Tatsuki
× Oda, Tatsuki× Pasquarello, Alfredo |
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| 著者別表示 |
小田, 竜樹
× 小田, 竜樹
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| 提供者所属 | ||||||||
| 内容記述タイプ | Other | |||||||
| 内容記述 | 金沢大学大学院自然科学研究科計算科学 | |||||||
| 提供者所属 | ||||||||
| 内容記述タイプ | Other | |||||||
| 内容記述 | 金沢大学理学部 | |||||||
| 書誌情報 |
Physical Review B - Condensed Matter and Materials Physics 巻 70, 号 13, p. 134402-1-134402-19, 発行日 2004-10-01 |
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| ISSN | ||||||||
| 収録物識別子タイプ | ISSN | |||||||
| 収録物識別子 | 1098-0121 | |||||||
| DOI | ||||||||
| 関連タイプ | isIdenticalTo | |||||||
| 識別子タイプ | DOI | |||||||
| 関連識別子 | https://doi.org/10.1103/physrevb.70.134402 | |||||||
| 出版者 | ||||||||
| 出版者 | American Physical Society | |||||||
| 抄録 | ||||||||
| 内容記述タイプ | Abstract | |||||||
| 内容記述 | We perform first-principles molecular dynamics of liquid oxygen in which the magnetic structure evolves according to a generalized density-functional scheme allowing for noncollinear spin configurations. We investigate both structural correlations between the orientations of the molecular axes and magnetic correlations between the orientations of the molecular magnetic moments, demonstrating a clear relation between the local molecular configuration and the relative magnetic arrangement. The nuclear structure factor obtained from the simulation is found to agree well with the experimental one. The calculated magnetic structure factor shows antiferromagnetic correlations between molecules in the first shell, in accord with spin-polarized neutron scattering measurements. We observe the formation of dynamically coupled molecules, known as O4 units, in which the molecular moments are aligned in an antiferromagnetic fashion. An analysis based on the life time of such units, revealed that in most cases the O4 units occur as transient configurations during collisions. However, we also observed a small fraction of O4 units surviving for relatively long periods. To account for electronic excitations which are missed in our density-functional scheme, we complement our description with a mean field model for the thermal fluctuations of the magnetic structure. The combined scheme is found to improve the description of the magnetic neutron structure factor and allows us to study the dependence of the magnetic susceptibility on temperature. | |||||||
| 著者版フラグ | ||||||||
| 出版タイプ | VoR | |||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||
