Muonium as a hydrogen analogue in silicon and germanium: Quantum effects and hyperfine parameters

Porter, A. R.; Towler, M. D.; Needs, R. J.

doi:10.1103/physrevb.60.13534

Cited by 49 publications

(55 citation statements)

References 27 publications

(45 reference statements)

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“…This overview is not intended to be exhaustive; the topics covered above are just one part of the larger impact that DFT calculations can have on understanding the properties of H in solids. H diffusion in metal oxides [47][48][49] and semiconductors [50][51][52] has also been studied using DFT. DFT calculations are also playing an important role in screening metal hydrides for H 2 storage applications, [53][54][55][56] and for examining reaction mechanisms related to reversible H 2 storage in complex hydrides [57][58][59][60].…”

Section: Discussionmentioning

confidence: 99%

Using density functional theory to study hydrogen diffusion in metals: A brief overview

Sholl

2007

Journal of Alloys and Compounds

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Section: Discussionmentioning

confidence: 99%

Using density functional theory to study hydrogen diffusion in metals: A brief overview

Sholl

2007

Journal of Alloys and Compounds

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“…The amount of this relaxation may be extracted from theoretical calculations, which report a large Ge bondlength distortion of ϳ0.44 Å for H BC (0) in Ge. 18 The large distortion is likely to create Ge-related PLM's.…”

Section: (A) H Bc "¿… and D Bcmentioning

confidence: 99%

Vibrational dynamics of isolated hydrogen in germanium

et al. 2002

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Absorption line shapes associated with the stretch mode of bond-center hydrogen (H BC (ϩ) ) at 1794 cm Ϫ1 and the twofold degenerate mode of hydrogen near the tetrahedral site (H (Ϫ) ) at 745 cm Ϫ1 in germanium are measured with infrared-absorption spectroscopy. The H BC (ϩ) line shape measured at 10 K for the case of low hydrogen concentrations gives a lifetime between 15 and 23 ps. Similar in magnitude to the 7.8Ϯ0.2 ps observed for the same defect in silicon ͓M. Budde et al, Phys. Rev. Lett. 85, 1452 ͑2000͔͒, this observation indicates that the lifetime of the bond-centered mode is largely insensitive to the phonon frequency distributions of the host material. Pure dephasing dynamics of hydrogen in germanium are studied by measuring the shape of the 1794-and 745-cm Ϫ1 lines as a function of temperature. These measurements are analyzed using a recently formulated exchange model for vibrational dephasing. The temperature dependence of the 1794-cm Ϫ1 line shape is attributed to thermal fluctuations in the occupation number of a pseudolocalized mode at 75Ϯ2 cm Ϫ1 .

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“…For this reason the quantum nature of the muon, which is of course relevant given its small mass, is introduced a posteriori. 8,30 A method already used in this context is the linear response approach to study the vibrational modes of the muon impurity in the hosting material. 8,31 This strategy has the advantage of treating the muon and the nuclei on the same footing and uses the usual BO separation for the electrons.…”

Section: ■ Introductionmentioning

confidence: 99%

Efficient and Reliable Strategy for Identifying Muon Sites Based on the Double Adiabatic Approximation

Bonfà¹,

Sartori²,

Renzi³

2015

J. Phys. Chem. C

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We revise the simple and yet powerful approach of the Double Adiabatic Approximation (DAA) to study positive muon embedding sites in condensed matter. This method introduces a tractable and reasonably accurate description of the quantum nature of the muon in Density Functional Theory (DFT) simulations aiming at identifying muon sites. Moreover, this approach overcomes the limitations of the harmonic approximation in terms of both computational efforts and accuracy. Notably, it also improves treatment of muon diffusion. We use the DAA and Nudged Elastic Band calculations to determine the muon sites and the activation energies between equivalent sites in MnSi and copper. In metallic Cu, the proposed phonon-assisted mechanism for the low-temperature muon diffusion in the lattice is confirmed. ■ INTRODUCTIONMuon spin rotation and relaxation (μSR) spectroscopy is an experimental technique that provides the time evolution of the muon spin polarization by exploiting the anisotropic emission of the decay positron.The main field of application of μSR is material science, but it is also adopted in chemistry for studying molecular dynamics and radical kinetics. 1−3 Both μ − SR and μ + SR exist, but, since μ − undergoes nuclear capture and the surviving μ − fall into atomic orbitals extremely close to the nuclei, μ + SR is more commonly used to investigate condensed matter.μSR experiments provide a measure of the microscopic field distribution at the interstitial site(s) where the μ + stop inside the sample. A seemingly embarrassing point is that these sites are usually unknown to the experimenter and the additional lack of knowledge on the perturbation generated locally by the positive muon probably represent the most common criticisms of the experimental technique. Even though in a large variety of cases ignoring the muon position does not represent a limitation, having access to information on interstitial sites and on muon-induced perturbations might be crucial to evaluate electronic properties such as long-range magnetic orders or localized magnetic moments.Predicting the position of interstitial muon sites is not a trivial task. During the final stages of thermalization in the sample the scattering between the muon and the atoms of the compound leads to a kinetic energy degradation from hundreds to tenths of electronvolts. Nonetheless, the identification of diamagnetic muon sites with approaches based on the Density Functional Theory (DFT) is emerging as a new and valuable strategy to routinely assist μSR experiments interpretation. After the pioneering work of Van de Walle et al., in recent years, this method, which provides information on the electronic and crystalline perturbations introduced by the muon, has been validated in many experimental cases with great success. 4−13 There are two main difficulties in the DFT approach. One is inherited from the mean-field description which cannot always correctly describe some classes of materials, like strongly correlated electrons systems or even some semiconductors mist...

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Muonium as a hydrogen analogue in silicon and germanium: Quantum effects and hyperfine parameters

Cited by 49 publications

References 27 publications

Using density functional theory to study hydrogen diffusion in metals: A brief overview

Using density functional theory to study hydrogen diffusion in metals: A brief overview

Vibrational dynamics of isolated hydrogen in germanium

Efficient and Reliable Strategy for Identifying Muon Sites Based on the Double Adiabatic Approximation

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