| 研究課題/領域番号 |
23K04356
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| 研究機関 | 横浜国立大学 |
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研究代表者 |
RAEBIGER HANNES 横浜国立大学, 大学院工学研究院, 教授 (20531403)
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| 研究期間 (年度) |
2023-04-01 – 2026-03-31
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| キーワード | MXene / MAX phase / ab initio |
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| 研究実績の概要 |
We investigate MXenes and MAX phases by first principles calculation to discover new quantum materials. We describe functionalization of MXene systems by organic molecules, and discover new superlattice MAX phases with in-plane reconstruction into 0-dimensional clusters, 1-dimensional chains, and complex 2-dimensional networks. In particular the latter work outlines new design principles to design and discover new MAX phase materials. Here, phonon instabilities are investigated in detail, and new structures are discovered by following the phonon instabilities.
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| 現在までの達成度 (区分) |
現在までの達成度 (区分)
2: おおむね順調に進展している
理由
We have studied both functionalization of MXenes and MAX phases by absorbant molecules, as well as structural modulation. Both methods offer systematic routes to design and discover new MXene and MAX phase based quantum materials. In particular, we have shown that by following phonon instabilities, completely new superstructured stable phases can be discovered. While quantum materials have yet to be discovered, in particular the discovered low-dimensional reconstructed MAX phases, as well as discovered kagome-lattice like structures offer great potential for novel quantum materials.
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| 今後の研究の推進方策 |
Our immediate plans are to investigate quantum properties of discovered reconstruted MAX phases. We plan to publish detailed investigation of electronic properties, paying special attention to electron correlation effects. Having shown that careful analysis of phonon instabilities offers a systematic route to discover new superstructured materials, we will pursue this route to discover more related materials, as well as investigate their quantum properties. We expect that the structural (phonon) instabilities that we use to discover new materials are also associated with electronic correlation effects, which will identify quantum materials.
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