Abstract

A nonempirical equation of state of a crystal is found in the framework of the finite-deformation theory. The adiabatic potential is calculated from first principles by using a set of localized functions which are exactly orthogonalized to one another, with the orthogonalizing matrix being calculated by the cluster expansion method. The most essential part of the equation of state which corresponds to short-range repulsion involves no experimentally determined parameters. Comparison of the theory and experimental data in the range of large compressive deformations shows that the terms of higher orders in the overlap integral are of importance for neon, whereas it suffices to use the quadratic approximation for xenon. The reason for this is discussed.

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