科研之友
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摘要
Pressure strongly modifies electronic and optical properties of solids. In this work we report ab initio time-dependent density-functional theory calculations of the dielectric response of the high-pressure metallic phase of aluminum hydride (AlH3) within the random-phase approximation. Besides the conventional free-electronlike plasmon, which is highly damped, low-energy transitions between states near the Fermi level that appear in this metallized phase give rise to a low-energy undamped collective mode. This feature is expected to induce an abrupt edge in the experimentally measured reflectivity just below 1 eV and also affect electronic correlations close to the Fermi energy. Our work shows that AlH3 is basically a hydrogen sublattice weakly perturbed by Al atoms.
- 出版日期2010-8-17
