μSR and DFT Investigations Quantum Electronic States of La2CuO4

RAMADHAN, MUHAMMAD REDO

doi:https://doi.org/10.14943/doctoral.k15272

μSR and DFT Investigations Quantum Electronic States of La2CuO4

RAMADHAN, MUHAMMAD REDO

2023

Permalink : https://doi.org/10.14943/doctoral.k15272

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アクセス権	open access
DOI	https://doi.org/10.14943/doctoral.k15272
URI	https://hdl.handle.net/2115/89587
タイトル	μSR and DFT Investigations Quantum Electronic States of La2CuO4
タイトル	La2CuO4中の量子的電子状態に関するμSRとDFTによる研究
著者	著者名 RAMADHAN, MUHAMMAD REDO
言語	英語
キーワード	𝜇SR
	DFT
	Muon Position
	Distributed Spin
	Zero-Point Energy
発行日	2023-03-23
出版者	Hokkaido University
抄録	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.
学位授与機関	識別子 10101 機関名北海道大学 Hokkaido University
学位授与年月日	2023-03-23
学位授与番号	甲第15272号
学位名	博士(理学)
学位の審査委員	(主査) 客員教授渡邊功雄, 教授網塚浩, 教授河本充司
学位審査の研究科等	理学院（物性物理学専攻）
資源タイプ	博士論文
出版タイプ	Version of Record
関連情報 (hasPart)	DOI https://doi.org/10.4028/www.scientific.net/MSF.966.465 Title Effect of the Supercell’s Size on Muon Positions Calculations of La2CuO4, M. R. Ramadhan et al., Mat. Sci. Forum, 966, 465-470, 2019.
	DOI https://doi.org/10.4028/www.scientific.net/KEM.860.154 Title Spin Alignment Studies on the Muon-Site Determination in La2CuO4, M. R. Ramadhan et al., Key Engineering Mat., 860, 154-159, 2020.
	DOI https://doi.org/10.1103/PhysRevResearch.4.033044 Title 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.
関連情報 (isReferencedBy)	HDL https://hdl.handle.net/2115/89413