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μSR and DFT Investigations Quantum Electronic States of La2CuO4
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| Title: | μSR and DFT Investigations Quantum Electronic States of La2CuO4 |
| Other Titles: | La2CuO4中の量子的電子状態に関するμSRとDFTによる研究 |
| Authors: | RAMADHAN, MUHAMMAD REDO Browse this author |
| Keywords: | 𝜇SR | | DFT | | Muon Position | | Distributed Spin | | Zero-Point Energy |
| Issue Date: | 23-Mar-2023 |
| Publisher: | Hokkaido University |
| Abstract: | The muon spin relaxation (𝜇SR) method is a powerful tool to investigate the electronic state of Cu-based high-TC superconducting oxides. To reveal muon positions inside La2CuO4 gives us a useful information to achieve deeper understandings of the electronic states on its magnetically ordered state. However, any unified method to investigate muon positions have not yet been firmly established. For this reason, the 𝜇SR results achieved on La2CuO4 in the early stage of high-TC history have not yet been fully explained. We are approaching this issue by using the density functional theory calculation method, with a supercell framework and including one muon as a dilute-charged impurity. The on-sites Coulomb potential, 𝑈, is included to achieve correct electronic states of the La2CuO4. By considering the quantum local effects caused by the implanted muon and the Cu-spin states in the La2CuO4, we finally succeeded to reveal the muon positions that corresponds well with the 𝜇SR experimental results. Adjusting the DFT and 𝜇SR results, we also optimized 𝑈 to be 4.87(4) eV precisely, providing an accurate information of the electronic states in LCO and proposing a novel way to utilize 𝜇SR experiment on many strongly correlated systems. |
| Conffering University: | 北海道大学 |
| Degree Report Number: | 甲第15272号 |
| Degree Level: | 博士 |
| Degree Discipline: | 理学 |
| Examination Committee Members: | (主査) 客員教授 渡邊 功雄, 教授 網塚 浩, 教授 河本 充司 |
| Degree Affiliation: | 理学院（物性物理学専攻） |
| (Relation)haspart: | Effect of the Supercell’s Size on Muon Positions Calculations of
La2CuO4, M. R. Ramadhan et al., Mat. Sci. Forum, 966, 465-470,
2019. | | Spin Alignment Studies on the Muon-Site Determination in
La2CuO4, M. R. Ramadhan et al., Key Engineering Mat., 860,
154-159, 2020. | | Estimation of the on-site Coulomb potential and covalent state in
La2CuO4 by muon spin rotation and density functional theory
calculations, M. R. Ramadhan et al., Phys. Rev. Research 4,
033044, 2022. |
| Type: | theses (doctoral) |
| URI: | http://hdl.handle.net/2115/89587 |
| Appears in Collections: | 課程博士 (Doctorate by way of Advanced Course) > 理学院(Graduate School of Science)
学位論文 (Theses) > 博士 （理学）
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