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タイトル: The role of π-blocking hydride ligands in a pressure-induced insulator-to-metal phase transition in SrVO2H
著者: Yamamoto, Takafumi
Zeng, Dihao
Kawakami, Takateru
Arcisauskaite, Vaida
Yata, Kanami
Patino, Midori Amano
Izumo, Nana
McGrady, John E.
Kageyama, Hiroshi
Hayward, Michael A.
著者名の別形: 山本, 隆文
川上, 隆輝
陰山, 洋
キーワード: Atomistic models
Electronic properties and materials
Solid-state chemistry
発行日: 31-Oct-2017
出版者: Springer Nature
誌名: Nature Communications
巻: 8
論文番号: 1217
抄録: Transition-metal oxyhydrides are of considerable current interest due to the unique features of the hydride anion, most notably the absence of valence p orbitals. This feature distinguishes hydrides from all other anions, and gives rise to unprecedented properties in this new class of materials. Here we show via a high-pressure study of anion-ordered strontium vanadium oxyhydride SrVO2H that H− is extraordinarily compressible, and that pressure drives a transition from a Mott insulator to a metal at ~ 50 GPa. Density functional theory suggests that the band gap in the insulating state is reduced by pressure as a result of increased dispersion in the ab-plane due to enhanced Vdπ-Opπ-Vdπ overlap. Remarkably, dispersion along c is limited by the orthogonal Vdπ-H1s-Vdπ arrangement despite the greater c-axis compressibility, suggesting that the hydride anions act as π-blockers. The wider family of oxyhydrides may therefore give access to dimensionally reduced structures with novel electronic properties.
記述: 負電荷をもつ水素の新たな性質を発見 --圧縮しやすく、金属原子間の相互作用をブロック--. 京都大学プレスリリース. 2017-11-01.
著作権等: © The Author(s) 2017. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
URI: http://hdl.handle.net/2433/227748
DOI(出版社版): 10.1038/s41467-017-01301-0
関連リンク: http://www.kyoto-u.ac.jp/ja/research/research_results/2017/171031_1.html
出現コレクション:学術雑誌掲載論文等

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