Effects of rotational states on the c/a ratio in solid hydrogens

Article

关键词: ELASTIC-CONSTANTS;    BRILLOUIN-SCATTERING;    X-RAY;    DEUTERIUM;    MOLECULES;    DENSITY;    H2;    D2;   

DOI  :  10.1103/PhysRevB.91.144102

来源: SCIE

【 摘 要 】

We propose an approach to the problem of lattice distortions at low temperatures and ambient pressure in the solid hydrogens in their rotational ground states that explicitly accounts for the molecular nature of the constituent particles. The model is based on the idea that the second-order rotation-related correction to the ground-state energy depends on the lattice parameters. The calculated ground-state rotation-related contributions, delta(gs) = c/a - (8/3)(1/2), are negative for all species, amounting to about -1.5 x 10(-5) for H-2 and D-2, whereas for HD this contribution is about -0.6 x 10(-3), which is roughly 50 times larger. This substantial difference stems from the fact that the rotational dynamics in the homonuclear solids and in HD differ appreciably. The approach can be generalized to high pressures.

【 授权许可】

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