This article is cited in 2 papers

Lattice dynamics

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

E. A. Pilipenko^a, E. P. Troitskaya^a, E. E. Gorbenko<sup>b

a</sup> O O Galkin Donetsk Institute for Physics and Engineering, National Academy of Sciences of Ukraine
^b Lugansk Taras Shevchenko National University

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.

Received: 19.04.2017

DOI: 10.21883/FTT.2018.01.45302.134

 English version: Physics of the Solid State, 2018, 60:1, 153–161

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