Muon Site Estimations by DFT Calculations in Metal and Insulating Systems

Watanabe, Isao; Suprayoga, Edi; Adam, Noraina; Mohm-Tajudin, S.S.; Rozlan, Ainul Fauzeeha; Puspita, D.; Asih, Retno; Astuti, Fahmi; Umar, _; Angel, Julia; Sulaiman, Shukri; Mohamed-Ibrahim, Mohamed Ismail

doi:10.4028/www.scientific.net/msf.827.347

Cited by 5 publications

(5 citation statements)

References 37 publications

(40 reference statements)

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“…Presently, the crystal structure of the Au144 nano-cluster is still not confirmed, so that an example is going to be reported in order to explain how muon sites could be estimated. Detailed calculation conditions and applications of some systems have been published from our group recently [20][21][22][23][24] . There are many effects induced by the injected muon to the electronic state and crystal structure.…”

Section: Muon Site Estimation By Computational Methodsmentioning

confidence: 99%

“…Figure 3(a) shows an example to demonstrate the results of the electrostatic potential calculations by using the unit cell. This calculation has been done on a metal-organic hybrid system 20,22) . Areas highlighted by the yellow color are the minimum potential areas which can be the initial stopping sites for the injected muon.…”

Section: Muon Site Estimation By Computational Methodsmentioning

confidence: 99%

“…(a) (b) Figure 3. Example of muon-site estimations in the case of a metal-organic hybrid system 20,22) . (a) Estimation of the potential minimum points and (b) how the muon produces the local deformation of the crystal structure and how the muon moves from the initial stopping position to the final one.…”

Section: Muon Site Estimation By Computational Methodsmentioning

confidence: 99%

See 2 more Smart Citations

The RIKEN-RAL Muon Facility and the Application of Muons for Studies of Magnetic Properties of Nano-Materials

Watanabe

Yoon

Suprayoga

et al. 2017

MSF

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An overview of the RIKEN-RAL Muon Facility is reported. The RIKEN-RAL Muon Facility has been established at the Rutherford-Appleton Laboratory in the UK in 1992 and started to be in used for material science studies from 1994 by applying intense pulsed muon beams. More than 380 publications have been published in international journals and more than 100 domestic and international collaborations have been organized. As an example of those collaborative studies, a preliminary result of one recent experimental study on the magnetism in gold nano-cluster is reported. Additionally, a recent computational result on a local effect induced by an injected muon is reported in order to show how the presence of the muon leads to a local deformation of the crystal structure, thus changing the muon’s own position in finding the final stopping site self consistently.

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Section: Muon Site Estimation By Computational Methodsmentioning

confidence: 99%

Section: Muon Site Estimation By Computational Methodsmentioning

confidence: 99%

See 1 more Smart Citation

The RIKEN-RAL Muon Facility and the Application of Muons for Studies of Magnetic Properties of Nano-Materials

Watanabe

Yoon

Suprayoga

et al. 2017

MSF

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“…µSR technique has been proven as a susceptible probe of magnetic fields at muon sites and a critical tool to examine hydrogen interactions, especially in materials with low electron density such as carbon [18]. Magnetic orderings of metal and insulating materials, including those of frustrated spin systems can be elucidated by means of the µSR technique [19,20]. This method also confirm a high reactivity of hydrogen in hydrogenated and metal decorated graphene [21,22], although it excludes magnetic ordering in those samples.…”

Section: Introductionmentioning

confidence: 99%

Interaction of Hydrogen with Reduced Graphene Oxide Probed by Muon-Spin Relaxation Technique

Asih

Sari

Baqiya

et al. 2023

MSF

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Muon-spin relaxation (μSR) spectroscopy has let an understanding of the hydrogen interactions with graphene, providing insights for hydrogen storage technologies based on graphene-based compounds. We report an μSR study on the reduced graphene oxide (rGO, a product of ®Graphenea) at 300 K. Spontaneous muon-spin precession is not observed under the high statistic zero-field measurement. Instead, the spectra show a typical muon diffusion with a small fraction of muon experiencing dipolar interactions with neighboring protons. Measurements under longitudinal field conditions yield the obtained hyperfine field (Bhyp) a way much lower than the required field to recover free muonium, demonstrating a radical formation. Moreover, a noticable ratio of captured muoniums (~35%) in the sample illustrates strong interactions between hydrogen and rGO.

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“…In order to utilize muon as a local probe, it is very important to determine the muon stopping site. One of the approaches to solve this problem is to use minimum electrostatic potential from the density functional theory (DFT) calculation [1,2]. The most common DFT used for this calculation is based on the pseudopotential method which considers only the contribution of the valence electron.…”

Section: Introductionmentioning

confidence: 99%

Benchmarking Full-Potential Linearized Augmented Plane Wave (FLAPW) Method for Determination of Muon Stopping Sites in LiF

Murdaka

Pradipto

Nakamura

et al. 2020

KEM

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Muon stopping sites in Lithium Fluoride have been determined based on the minimum electrostatic potential calculation using density functional theory implemented in the full-potential linearized augmented planewave method. The isosurface of the electrostatic potential obtained in our calculation is similar to the calculation obtained by using pseudopotential-based plane wave (PPPW) method reported by Bernadini et al. [Physical Review B, 87 (2013) 115148]. This yields to the two possible muon sites inside the cage structure of Li-F forming tetrahedral coordination. One of the muon sites is located at the center of the tetrahedral while the other is at the equivalent site of the tetrahedral. In spite of the similar isosurface results, our global minimum is found at the center of the tetrahedral in contrast to the previous result obtained at the tetrahedral sites. The strategy to determine the muon possible sites based on the minimum of the total energy of the system will also be considered including the muon sites position between the two fluorine ions (F-).

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Muon Site Estimations by DFT Calculations in Metal and Insulating Systems

Cited by 5 publications

References 37 publications

The RIKEN-RAL Muon Facility and the Application of Muons for Studies of Magnetic Properties of Nano-Materials

The RIKEN-RAL Muon Facility and the Application of Muons for Studies of Magnetic Properties of Nano-Materials

Interaction of Hydrogen with Reduced Graphene Oxide Probed by Muon-Spin Relaxation Technique

Benchmarking Full-Potential Linearized Augmented Plane Wave (FLAPW) Method for Determination of Muon Stopping Sites in LiF

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