Structural Phase Transition of High-Density Hydrogen at Zero Temperature. I

概要

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In the intermediate regime of high- and low-density limits, the stable phase of atomic hydrogen is looked for among cubic structures of several atoms in a unit cell, following guiding principles based on the structural expansion for the ground-state energy. The lowest phase thus found is a filamentary monomer structure R3^^c, which transforms into a dimer structure, R3^^-m, at r_s=1.54. To the above transition, being of second order, are crucial the fourth-order terms in the structural expansion. Effect of the electron correlation is taken into account properly. The transition pressure is estimated to be 0.93 Mbar in the fourth-order stage. In a dimer the proton distance approaches nearly the free-molecule value with decreasing density. The nature of transition is discussed from various sides, with a detailed study on the rutile structure as a low-density phase.
理論物理学刊行会の論文
1980-09-25