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Ab initio theory of the equation of state for compressed rare gas crystals

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Abstract

Nonempirical equations of state of compressed rare gas crystals Ne, Ar, Kr, and Xe are studied on the basis of the earlier-obtained ab initio adiabatic potential. The paired and three-body short-range repulsive potentials are calculated by the Hartree–Fock method in the basis of localized functions with their exact mutual orthogonalization and do not contain experimentally determined parameters. The theory is compared with the experiment and results of calculations by other authors. Analysis of the proposed equations of state for large compressions has shown the importance of taking into account the three-body interaction and the terms of the higher order in the overlap integral in compressed neon and the sufficiency of the quadratic approximation in the orthogonalization of functions in heavy rare gas crystals.

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Authors and Affiliations

  1. Donetsk Institute for Physics and Engineering, Donetsk, 83114, Ukraine

    E. A. Pilipenko & E. P. Troitskaya

  2. Lugansk Taras Shevchenko National University, Lugansk, 91000, Ukraine

    Ie. Ie. Gorbenko

Authors
  1. E. A. Pilipenko
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  2. E. P. Troitskaya
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  3. Ie. Ie. Gorbenko
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Correspondence to E. A. Pilipenko.

Additional information

Original Russian Text © E.A. Pilipenko, E.P. Troitskaya, Ie.Ie. Gorbenko, 2018, published in Fizika Tverdogo Tela, 2018, Vol. 60, No. 1, pp. 151–159.

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Pilipenko, E.A., Troitskaya, E.P. & Gorbenko, I.I. Ab initio theory of the equation of state for compressed rare gas crystals. Phys. Solid State 60, 153–161 (2018). https://doi.org/10.1134/S1063783418010171

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