Computational study of the stable atomic trapping sites in Ar lattice

Ozerov, G. K.; Bezrukov, Dmitry S.; Buchachenko, Alexei A.

doi:10.1063/1.5090045

Cited by 16 publications

(9 citation statements)

References 44 publications

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“…14 Low activation energies of interstitial oxygen and hydrogen were confirmed by several theoretical works, 5,6,12,35,44,46 whereas preferential occupation of the generic interstitial (IS) and single-substitution (SS) sites by light atoms has been demonstrated by the computational studies of the Lennard-Jones models. 49,50 In our recent theoretical analysis of the oxygen TIM, 35 we found that substitutional atoms can be activated by an indirect mechanism that involves point lattice vacancy defects, in full accord with the textbook concept. 51 We also demonstrated the direct processes of SS to SS migration, similar to hypothetical direct and ring mechanisms considered up until the 1950s for cubic metals and alloys.…”

Section: Introductionsupporting

confidence: 62%

“…35 and 57 (see also ref. 49 and 50). In a spherical piece of the perfect fcc RG crystal a smaller spherical domain of the mobile atoms is identified.…”

Section: Computational Detailsmentioning

confidence: 99%

“…It is generic for atoms embedded into the fcc lattice. 49,50 The geometries of the stable sites discussed are attested in the ESI. †…”

Section: Stable Trapping Sitesmentioning

confidence: 99%

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Trapping and thermal migration of the first- and second-row atoms in Ar, Kr and Xe crystals

Leibin,

Bezrukov,

Buchachenko

2024

Phys. Chem. Chem. Phys.

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Section: Introductionsupporting

confidence: 62%

“…35 and 57 (see also ref. 49 and 50). In a spherical piece of the perfect fcc RG crystal a smaller spherical domain of the mobile atoms is identified.…”

Section: Computational Detailsmentioning

confidence: 99%

See 1 more Smart Citation

Trapping and thermal migration of the first- and second-row atoms in Ar, Kr and Xe crystals

Leibin,

Bezrukov,

Buchachenko

2024

Phys. Chem. Chem. Phys.

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“…Possible trapping sites of alkali atoms in RG crystals, and their stability, have been recently studied in the literature [53][54][55].…”

Section: Numerical Estimates Of the Atoms-matrix Interaction Energiesmentioning

confidence: 99%

Spectroscopy of Alkali Atoms in Solid Matrices of Rare Gases: Experimental Results and Theoretical Analysis

et al. 2022

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We present an experimental and theoretical investigation of the spectroscopy of dilute alkali atoms in a solid matrix of inert gases at cryogenic temperatures, specifically Rubidium atoms in a solid Argon or Neon matrix, and related aspects of the interaction energies between the alkali atoms and the atoms of the solid matrix. The system considered is relevant for matrix isolation spectroscopy, and it is at the basis of a recently proposed detector of cosmological axions, exploiting magnetic-type transitions between Zeeman sublevels of alkali atoms in a magnetic field, tuned to the axion mass, assumed in the meV range. Axions are one of the supposed constituents of the dark matter (DM) of the Universe. This kind of spectroscopy could be also relevant for the experimental search of new physics beyond the Standard Model, in particular the search of violations of time-reversal or parity-charge-conjugation (CP) symmetry. In order to efficiently resolve the axion-induced transition in alkali-doped solid matrices, it is necessary to reduce as much as possible the spectral linewidth of the electronic transitions involved. The theoretical investigation presented in this paper aims to estimate the order of magnitude of the inhomogeneous contribution to the linewidth due to the alkali–matrix interactions (Coulomb/exchange and dispersion), and to compare the theoretical results with our experimental measurements of spectra of dilute Rubidium atoms in Argon and Neon solid matrix. The comparison of the expected or measured spectral linewidths will be important for selecting the most appropriate combination of alkali atoms and matrix inert elements to be used in the proposed axion detection scheme. It is finally suggested that dilute Lithium atoms diffused in a cold parahydrogen solid matrix could be, overall, a good system upon which the proposed detector could be based.

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“…Possible trapping sites of alkali atoms in RG crystals, and their stability, have been recently studied in the literature [39][40][41].…”

Section: B Numerical Estimates Of the Host-matrix Interaction Energiesmentioning

confidence: 99%

Spectroscopy of Rubidium atoms in solid matrices of rare gases: experimental results and theoretical analysis

Braggio,

Calabrese,

Carugno

et al. 2021

Preprint

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Matrix Isolation Spectroscopy of atoms or molecules has recently been proposed also for investigating new physics beyond the Standard Model with atoms and molecules, such as search for time-reversal or CP symmetry violations, electric dipole moment of standard-model particles, as well as DM [4][5][6][7].Cosmological axions are supposed to be one of the possible constituents of the DM of the Universe, whose composition is still unknown [8]. Axions were initially introduced by Peccei and Quinn in order to solve the strong CP problem in quantum chromodynamics [9][10][11][12], and are assumed to interact very weakly with ordinary matter. Successively, it was proposed that they could be one of the possible constituents of DM [13], and Sikivie proposed that they could induce magnetic-type transitions between atomic Zeeman sub-levels, yielding possibility of their indirect detection [14]. It is thus of fundamental importance to envisage possible mechanisms, and relative experiments, to detect these particles. Several possibilities have been recently proposed; for a review, see for example [13,[15][16][17][18][19].Recently, possible detection schemes for cosmological axions in the meV energy range, based on electron transitions between Zeeman-shifted levels of dilute alkali or oxygen atoms [20], or their ionization [21], embedded in

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Computational study of the stable atomic trapping sites in Ar lattice

Cited by 16 publications

References 44 publications

Trapping and thermal migration of the first- and second-row atoms in Ar, Kr and Xe crystals

Trapping and thermal migration of the first- and second-row atoms in Ar, Kr and Xe crystals

Spectroscopy of Alkali Atoms in Solid Matrices of Rare Gases: Experimental Results and Theoretical Analysis

Spectroscopy of Rubidium atoms in solid matrices of rare gases: experimental results and theoretical analysis

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