Equation of state of rare-gas crystals near their metallization

Zarochentsev, E. V.; Troitskaya, E. P.

doi:10.1134/1.1386477

Cited by 14 publications

(20 citation statements)

References 13 publications

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“…2. The compression ratio is chosen to be equal 0.246, which corresponds to the experimental lattice parameter (i.e., the cube edge a exp = 4.845 C, p = 3.1 GPa [26], a theor = 4.842 C, p = 2.6 GPa [18]). It can be seen from Fig.…”

Section: Discussionmentioning

confidence: 99%

“…In this study, as in [18,24,25,27], the adiabatic potential E was constructed using a general approach. This approach as applied for rare-gases crystals in the sequence Ne-Xe makes it possible to determine the most important interactions in these crystals, i.e., the structure of the interatomic potentials.…”

Section: Discussionmentioning

confidence: 99%

“…For these crystals this is the region of insulator-metal phase transition, when the fordidden band gap vanishes (E G ® 0) [2,18].…”

Section: The Relationships For the Parameters G H Ementioning

confidence: 99%

“…, , , and F, describing the repulsion, their calculated values, and the van der Waals parameters of RGSs for compressions DV V ¤ 0 in the range from 0 to 0.8 (where V 0 and V are the unit cell volumes at p = 0 and p ¹ 0, respectively) are given in [18,21,23]. The parameters of the electron-phonon interaction g, h were determined in [24,25].…”

Section: The Relationships For the Parameters G H Ementioning

confidence: 99%

“…This is of fundamental importance because the potential V sr (r) plays a decisive role in the calculation of the atomic properties of the compressed crystals. In [18], the potential V sr (r) was calculated from first principles at the Hartree-Fock level using the basis set of exactly orthogonalized atomic orbitals and the Abarenkov-Antonova cluster expansion [19]. In this case, the potential V sr (r) accounts for the contributions from higher order terms in the overlap integral of atomic orbitals S.…”

Section: Interatomic Potential and The Parameters Of Electron-phonon mentioning

confidence: 99%

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Lattice dynamics of cryocrystals at high pressure

Horbenko

Troitskaya

Chabanenko

2007

Low Temperature Physics

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The lattice dynamics of cryocrystals is investigated from first principles in the framework of the Tolpygo model over a wide range of pressures. The phonon frequencies in rare-gas solids are calculated in terms of models that go beyond the scope of adiabatic approximation. At high pressure the phonon spectrum along the D and S directions is distorted and the longitudinal L-and transverse T 2 -modes soften as a result of the electron-phonon interaction, with the relative contribution decreasing in the sequence Ar, Kr, Xe. The calculated phonon frequencies are in good agreement with the experimental data for argon crystals of a pressure 3.1 GPa.PACS: 63.20.Dj Phonon states and bands, normal modes, and phonon dispersion; 63.20.Kr Phonon-electron and phonon-phonon interactions.

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Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

“…For these crystals this is the region of insulator-metal phase transition, when the fordidden band gap vanishes (E G ® 0) [2,18].…”

Section: The Relationships For the Parameters G H Ementioning

confidence: 99%

Section: The Relationships For the Parameters G H Ementioning

confidence: 99%

Section: Interatomic Potential and The Parameters Of Electron-phonon mentioning

confidence: 99%

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Lattice dynamics of cryocrystals at high pressure

Horbenko

Troitskaya

Chabanenko

2007

Low Temperature Physics

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Interatomic potential and elastic constants of rare‐gas crystals under pressure

Zarochentsev

Varyukhin

Troitskaya³

et al. 2006

Physica Status Solidi (b)

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In previous papers, the authors have ab initio constructed a nonempirical pair interatomic potential of rare-gas crystals. It was constructed for the case of high pressures (strong compression). The equations of state are solved and the elastic constants responsible for the propagation of sound in strongly compressed crystals of rare gases are calculated in the next-nearest-neighbor approximation using the interatomic potential proposed by the authors. The results of calculations are in satisfactory agreement with the experimental data. The shear modulus B 12 is described somewhat less well. The last experiment data show that Cauchy relation is satisfied in krypton consequently the interatomic interaction in the rare-gas crystals has a central character.

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