Local Electronic Structure and Dynamics of Muon-Polaron Complexes in 
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Dehn, Martin H.; Shenton, J. Kane; Arseneau, Donald J.; MacFarlane, W. A.; Morris, G. D.; Maigné, Alan; Spaldin, Nicola A.; Kiefl, R. F.

doi:10.1103/physrevlett.126.037202

Cited by 11 publications

(4 citation statements)

References 49 publications

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“…69 Cr 2 O 3 contains Cr 3+ (3d 3 ) ions, but the idea is that the µ + binds to an oxygen anion but an excess electron localizes on an adjacent Cr ion, changing its charge state to Cr 2+ (3d 4 ), which is Jahn-Teller active, resulting in a Jahn-Teller polaron. The existence of this state is supported by first-principles calculations, and an analogous effect has been proposed 70 for Fe 2 O 3 .…”

Section: B Magnetismsupporting

confidence: 67%

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: B Magnetismsupporting

confidence: 67%

DFT + μ: Density functional theory for muon site determination

Blundell

Lancaster

2023

Applied Physics Reviews

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“…Recently, a detailed comparison between the magnitude of the internal magnetic field at the Mu position observed in the magnetically ordered phase of Cr 2 O 3 and Fe 2 O 3 (which contain magnetic ions) and the local electronic state predicted by DFT calculations shows that the electrons associated with Mu are localized in the 3d-orbitals of the Cr/Fe ions [98,99]. Since the electron-phonon coupling is known to be strong in these materials, these off-centered electronic states indicate that a similar mechanism is at work in the formation of polarons.…”

Section: Polaron States Mimicking Donor-like Mumentioning

confidence: 99%

“…However, it should be remembered for insulating magnetic compounds that implanted Mu can attract an electron to form a polaronic state under certain conditions, which makes the interpretation of muon result complicated by affecting the local magnetic structure [98,99].…”

Section: Other Narrow-gap Oxidesmentioning

confidence: 99%

Ambipolar Property of Isolated Hydrogen in Oxide Materials Revealed by Muon

Hiraishi,

Okabe,

Koda

et al. 2021

Preprint

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The study on the electronic state of muon as pseudo-hydrogen (represented by the elemental symbol Mu) by muon spin rotation has long been appreciated as one of the few methods to experimentally access the electronic state of dilute hydrogen (H) in semiconductors and dielectrics. Meanwhile, theoretical predictions on the electronic state of H in these materials by first-principles calculations using density functional theory (DFT) do not always agree with the observed states of Mu, standing as an obstacle to integrating the findings of both Mu and H. In order to address this issue, we have re-examined the vast results of previous Mu studies in insulating/semiconducting oxides by paying special attention to the non-equilibrium character and the ambipolarity of Mu. As a result, we established a semi-quantitative model that enables systematic understanding of the electronic states of Mu in most oxides. First of all, Mu often occurs simultaneously in a neutral (Mu 0 ) and a diamagnetic state (Mu + or Mu − ) in wide-gap oxides, while DFT calculations predict that H is stable only for one of the charged states with the polarity determined by the equilibrium charge-transition level (E +/− ). Our model considers that Mu can form complex defects with both oxygen (Mu D ) and cations (Mu A ), resulting in a relaxed-excited state accompanying respective donor or acceptor levels (E +/0 or E −/0 ) corresponding to those predicted by the DFT calculations for H, and that their initial yields are determined by the interaction with Muinduced excitons. Furthermore, by introducing the assumption that the stability of these two states including their valence is determined by i) the relative position of E ±/0 in the energy band structure of the host and ii) a potential barrier associated with the transition between Mu D and Mu A , we find that the known experimental results can be explained systematically in accordance with E ±/0 . The model also reveals some common properties of Mu-related defects which were previously regarded as individual anomalies. One is the polaron-like nature of the electronic states associated with shallow donor Mu complexes, for which we argue a Copernican shift of the viewpoint to the Mu + D -bound excitons. Another is the fast diffusion of Mu 0 A , which is understood by the isolated feature of the acceptor-like electronic states. The possible impacts of these findings to a wide range of insulating compounds is discussed by drawing on examples including GaN, FeS 2 , and NaAlH 4 as key materials for the green technologies.

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“…Polarons are quasiparticles derived from excess unpaired charge carriers in polarizable materials trapped by a virtual phonon cloud. They are the widely studied research subjects in the fields of physics, chemistry, and materials science, − including charge transport, surface catalysis, superconductivity, and so on, which have significant influences on the electronic properties, excited states, and photocatalytic properties of a variety of materials, including halide perovskites, , metal oxides, , and sulfides . The physical and chemical properties of polarons are different from those of free charge carriers, especially for transition metal oxides (TMOs) due to the stronger electron–phonon interactions, causing substantial changes in the materials’ properties.…”

mentioning

confidence: 99%

Time-Domain View of Polaron Dynamics in Metal Oxide Photocatalysts

Cheng,

Zhou,

Long

2023

J. Phys. Chem. Lett.

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Local Electronic Structure and Dynamics of Muon-Polaron Complexes in Fe2O3

Cited by 11 publications

References 49 publications

DFT + μ: Density functional theory for muon site determination

DFT + μ: Density functional theory for muon site determination

Ambipolar Property of Isolated Hydrogen in Oxide Materials Revealed by Muon

Time-Domain View of Polaron Dynamics in Metal Oxide Photocatalysts

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