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Cubic metallic phase of aluminum hydride showing improved hydrogen desorption
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View: Figures


Image of FIG. 1.
FIG. 1.

Energy per atom as a function of volume per atom for the cubic phase. The solid line represents a third-order BM EOS fit to the calculated data (represented by the symbol ). The inset illustrates the unit cell of cubic with the larger blue-colored spheres representing Al and the smaller salmon-colored spheres representing H.

Image of FIG. 2.
FIG. 2.

The enthalpy ( and are per atom) as a function of pressure for both the hexagonal (red △) and the cubic phase (blue ◻).

Image of FIG. 3.
FIG. 3.

Calculated electronic DOS for the cubic phase of at ambient pressure (solid black line), at a pressure of (red dashed line), and at a pressure of (blue dotted line). The Fermi energy has been aligned to .

Image of FIG. 4.
FIG. 4.

Band structure for cubic phase of at high pressure (top panel) and at ambient pressure (bottom panel) calculated with GW (red •) and for comparison with DFT (black solid lines). The Fermi level coincides with zero energy.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Cubic metallic phase of aluminum hydride showing improved hydrogen desorption