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Mechanism of the transition of solid hydrogen to the conducting state at high pressures
The density functional theory is applied for the calculation of the dependence of
pressure and profiles of proton–proton pair correlation function of hydrogen on density in the
range 1.14–2.0 g/cm3 at temperature 100 K. The calculated range of pressures is 300–2600 GPa,
which corresponds to the solid phase of hydrogen. The transition at pressure 607 GPa is found,
which is characterized by a noticeable jump of electrical conductivity and a sharp decrease in
the number of molecules of H2. The structural transition is characterized by the first peak of the
pair correlation function at a distance of 0.92 ˚A, which corresponds to the interatomic distance
in the ion H+3 and does not depend on density. Therefore, the nature of the transition combines
ionization with structural changes.