<i>Ab initio</i>
 modeling and experimental investigation of 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Fe</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi mathvariant="normal">P</mml:mi></mml:mrow></mml:math>
 by DFT and spin spectroscopies

Bonfà, Pietro; Isah, Muhammad Maikudi; Frandsen, Benjamin A.; Gibson, Ethan J.; Brück, E.; Onuorah, Ifeanyi John; Renzi, R. De; Allodi, G.

doi:10.1103/physrevmaterials.5.044411

Cited by 4 publications

(4 citation statements)

References 52 publications

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“…µSR data obtained on V 3 Si shows evidence for quantum coherent oscillations which can be related to a V-µ-V state. 54 These experiments highlight the extreme sensitivity of the entangled states to the local structural and electronic environments which, in the case of these A15 compounds containing V (and also Nb), emerges through the quadrupolar interaction with the electric field gradient. This demonstrates that positive muons, usually thought of as a purely magnetic probe, can also be deployed as quantum sensors to measure structural and charge-related phenomena.…”

Section: A Fluoridesmentioning

confidence: 88%

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DFT + μ: Density functional theory for muon site determination

Blundell

Lancaster

2023

Applied Physics Reviews

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The technique of muon spin rotation (μSR) has emerged in the last few decades as one of the most powerful methods of obtaining local magnetic information. To make the technique fully quantitative, it is necessary to have an accurate estimate of where inside the crystal structure the muon implants. This can be provided by density functional theory calculations using an approach that is termed as DFT + μ, density functional theory with the implanted muon included. This article reviews this approach, describes some recent successes in particular μSR experiments, and suggests some avenues for future exploration.

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Section: A Fluoridesmentioning

confidence: 88%

“…This demonstrates that positive muons, usually thought of as a purely magnetic probe, can also be deployed as quantum sensors to measure structural and charge-related phenomena. 54…”

Section: A Fluoridesmentioning

confidence: 99%

DFT + μ: Density functional theory for muon site determination

Blundell

Lancaster

2023

Applied Physics Reviews

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“…[ 417 ] It should be noted that the interpretation of µSR data is sometimes challenging because of the lack of precise information on the interstitial site that is occupied by the implanted muons, which may be unveiled by complementary first‐principles simulations and nuclear magnetic resonance experiments. [ 418 ]…”

Section: Multimodal Studies For the Development Of Mcmsmentioning

confidence: 99%

Advanced Magnetocaloric Materials for Energy Conversion: Recent Progress, Opportunities, and Perspective

Zhang,

Miao,

van Dijk

et al. 2024

Advanced Energy Materials

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Solid‐state caloric effects as intrinsic thermal responses to different physical external stimuli (magnetic‐, uniaxial stress‐, pressure‐, and electric‐fields) can achieve a higher energy efficiency compared with traditional gas compression techniques. Among these effects, magnetocaloric energy conversion is regarded as the best available alternative and has been exploited extensively for promising application scenarios in the last decades. This review systematically introduces the magnetocaloric effect and its applications, and summarizes the corresponding representative magnetocaloric materials, as well as important progress in recent years. Specifically, the review focuses on some key understandings of the magnetocaloric effect by utilizing state‐of‐the‐art technical tools such as synchrotron X‐ray, neutron scattering, muon spin spectroscopy, positron annihilation spectroscopy, high magnetic fields, etc., and highlights their importance toward advanced materials design and development. An overview of the basic principles and applications of these advanced techniques on magnetocaloric materials is provided. Finally, the challenges and perspectives on further developments in this field are discussed. Further in‐depth understanding and manufacturing technology advancement combined with fast‐developed artificial intelligence and machine learning are expected to advance the magnetocaloric energy conversion technology closer to real applications.

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“…Another aspect that is not currently addressed by MuFinder is the contribution of the hyperfine field at the muon site to the effective local magnetic field seen by the muon. The hyperfine field is difficult to compute in general, though we note progress has recently been made in addressing this for select materials [39,40]. MuFinder has the potential to act as a platform for bringing these advances in computational science into the reach of the experimentalist, thereby establishing muon site calculations as a routine part of conducting a µ + SR experiment.…”

Section: B (T)mentioning

confidence: 99%

MuFinder: A program to determine and analyse muon stopping sites

Huddart¹,

Hernández-Melián²,

Hicken³

et al. 2021

Preprint

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Significant progress has recently been made in calculating muon stopping sites using density functional theory. The technique aims to address two of the most common criticisms of the muon-spin spectroscopy (µ + SR) technique, namely, where in the sample does the muon stop, and what is its effect on its local environment. We have designed and developed a program called MuFinder that enables users to carry out these calculations through a simple graphical user interface (GUI). The procedure for calculating muon sites by generating initial muon positions, relaxing the structures, and then clustering and analysing the resulting candidate sites, can be done entirely within the GUI. The local magnetic field at the muon site can also be computed, allowing the connection between the muon sites obtained and experiment to be made. MuFinder will make these computations significantly more accessible to non-experts and help to establish muon site calculations as a routine part of µ + SR experiments.

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Ab initio modeling and experimental investigation of Fe2P by DFT and spin spectroscopies

Cited by 4 publications

References 52 publications

DFT + μ: Density functional theory for muon site determination

DFT + μ: Density functional theory for muon site determination

Advanced Magnetocaloric Materials for Energy Conversion: Recent Progress, Opportunities, and Perspective

MuFinder: A program to determine and analyse muon stopping sites

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