Raman scattering in hcp rare gas solids under pressure

Freǐman, Yu. A.; Goncharov, Alexander F.; Tretyak, S. M.; Grechnev, Alexei; Tse, John S.; Errandonea, Daniel; Mao, Ho‐kwang; Hemley, Russell J.

doi:10.1103/physrevb.78.014301

Cited by 32 publications

(27 citation statements)

References 34 publications

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“…A small pressure range ͑ϳ0.1 GPa͒ where quantum-crystal effects play a decisive role was excluded from consideration. The equation of state, Raman frequencies, and elastic shear modulus calculated previously 10,29 within this model are in excellent agreement with experiment.…”

Section: ͑2͒supporting

confidence: 79%

“…For the two-body interaction, we have taken the HFDHE2 Aziz et al 28 potential which was used previously in our equation of state and Raman calculations. 10,29 We also performed calculations using the HFD-B3-FCI1 Aziz 30 potential and found that the results for these two pair potentials practically coincide. The three-body potential includes the long-range Axilrod-Teller dispersive interaction and a short-range three-body exchange interaction.…”

Section: ͑2͒mentioning

confidence: 89%

“…2. Recently Raman data were obtained for Ar up to 58 GPa, 10 Kr up to 75 GPa, 11 and Xe up to 41 and 135 GPa in Refs. 10 and 12, respectively.…”

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confidence: 99%

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Lattice distortion of hcp solid helium under pressure

et al. 2009

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The lattice distortion of hcp solid He under pressure is calculated using semiempirical and first-principle approaches. While three-body forces tend to flatten the lattice at all compressions, the effect of pair forces changes from the flattening at small compression to elongation at large one. At large compressions, the lattice distortion due to the triple forces is more than twice as large as those due to pair forces and the lattice is slightly flattened. First-principles results show that over approximately fivefold compressions higher-order, many-body forces become important.

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Section: ͑2͒supporting

confidence: 79%

Section: ͑2͒mentioning

confidence: 89%

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Lattice distortion of hcp solid helium under pressure

et al. 2009

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“…It has the form of a sum of the pair Silvera-Goldman (SG) potential 17 (discarding the R −9 term) and three-body terms which include the long-range Axilrod-Teller dispersive interaction and a short-range three-body exchange interaction. The latter was used in a Slater-Kirkwood form 32,33 . Our potential also includes the translational-rotational interaction however we have found that its contributions both to EOS and Raman frequencies are negligible.…”

mentioning

confidence: 99%

“…This potential was designed in a manner similar to the potential for solid helium 32,33 . It has the form of a sum of the pair Silvera-Goldman (SG) potential 17 (discarding the R −9 term) and three-body terms which include the long-range Axilrod-Teller dispersive interaction and a short-range three-body exchange interaction.…”

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confidence: 99%

Equation of state and Raman-activeE2glattice phonon in phases I, II, and III of solid hydrogen and deuterium

et al. 2012

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We present results of lattice dynamics calculations of the P − V equation of state and the pressure dependence of the Raman-active E2g lattice phonon for p−H2 and o−D2 in a wide pressure range up to ∼2 Mbar using our recently developed semi-empirical many-body potential, and densityfunctional theory. Comparison with existing body of experimental and theoretical results showed that the employed many-body potential is a reliable basis for high-precision calculations for phases I, II, and III of solid hydrogens.PACS numbers: 64.30. Jk, 78.30.Am An accurate determination of the equation of state (EOS) of solid hydrogens has been an important research objective for decades. Systematic high-pressure studies were started in the seventies of the last century 1-3 (see reviews 4-6 and references therein). At present these x-ray and neutron studies span the pressure range up to ∼2 Mbar 7-15 and temperature range up to 1000 K. The highest compression reached in the EOS experiments is 10.4 for solid H 2 15 (7.6 for solid D 2 14 ), essentially higher than that for solid helium (8. 4) 16 . The EOS data provide a fundamental basis for examining intermolecular interactions, and for testing ab initio theories. A number of model intermolecular potentials 17,18 have been proposed based on the experimental EOS data. Another experimental technique which complements x-ray and neutron diffraction by providing direct information on intermolecular interactions and vibrational dynamics is Raman scattering. The hcp structure has a Raman-active optical mode (E 2g symmetry) in the phonon spectrum which corresponds to the out-of-phase shear motions in the two orthogonal directions in the ab plane. The frequency range of this Raman mode is extremely large, from 36 cm −1 at zero pressure 19-27 to 1100 cm −1 at 250 GPa. The Raman spectrum of solid molecular deuterium has been measured up to ∼200 GPa [19][20][21][22][23]28,29 . These measurements show that hcp-based structures are stable in this pressure range. The calculations of the E 2g Raman frequency ν(P ) using various empirical potentials 5,22,23 show that the result is highly sensitive to details of the potential used. Therefore, comparing the calculated and experimental ν(P ) is a hard test for any empirical potential (or for any other theoretical method, e.g. ab initio calculations). It is essential that these properties are sensitive to different characteristics of the intermolecular potential: while EOS is sensitive to the potential well depth, the Raman scattering experiment probes the second derivative of the potential at the minimum. In our recent paper 30 we have proposed new semi-empirical isotropic potentials for H 2 and D 2 . Unlike the previous potentials 12,17,18,31 they include not only pair forces, but triple forces as well. The goal of the present paper is to perform detailed calculations of the EOS and pressure dependence of Raman frequencies for H 2 and D 2 using our new potentials and to compare the results to available experimental data and theoretical results for...

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Pressure‐Induced Successive Phase Transitions and Optical Properties in Lu₂SiO₅

Qi,

Hushur,

et al. 2024

Advanced Photonics Research

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Herein, lutecium silicate is used as a rock example to investigate its two high‐pressure phases (7.4 GPa: HP‐II and 25.3 GPa: HP‐III) and lattice dynamics by in situ high‐pressure Raman scattering up to 35.1 GPa. The evidence for a highly symmetrical insulator HP‐III phase is obtained. Importantly, the high‐pressure structure (metastable phases) after pressure quenching is also intercepted, indicating pressure‐induced permanent densification. These findings provide Raman evidence for pressure‐induced successive phase transitions of highly symmetric insulators intercepted in prototype Lu2SiO5 and physical insights to explain the self‐regulation of rare earth‐rich regions in facilitating highly effective global carbon cycling.

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Raman scattering in hcp rare gas solids under pressure

Cited by 32 publications

References 34 publications

Lattice distortion of hcp solid helium under pressure

Lattice distortion of hcp solid helium under pressure

Equation of state and Raman-activeE2glattice phonon in phases I, II, and III of solid hydrogen and deuterium

Pressure‐Induced Successive Phase Transitions and Optical Properties in Lu₂SiO₅

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Raman scattering in hcp rare gas solids under pressure

Cited by 32 publications

References 34 publications

Lattice distortion of hcp solid helium under pressure

Lattice distortion of hcp solid helium under pressure

Equation of state and Raman-activeE2glattice phonon in phases I, II, and III of solid hydrogen and deuterium

Pressure‐Induced Successive Phase Transitions and Optical Properties in Lu2SiO5

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Product

Resources

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Pressure‐Induced Successive Phase Transitions and Optical Properties in Lu₂SiO₅