Journal
PHYSICAL REVIEW B
Volume 78, Issue 10, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.100102
Keywords
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Funding
- STINT
- VR
- FUTURA
- Goran Gustafsson Stiftelse
- Wenner-Gren Stiftelserna
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We have characterized the high-pressure cubic phase of AlH3 from ab initio using density functional theory to determine mechanical as well as electronic properties and lattice dynamics (phonon-dispersion relations) from the response function method. Our zero-temperature phonon calculations show the softening of a particular mode with decreasing pressure, indicating the onset of a dynamic instability that continues to persist at ambient conditions. This instability can, however, be removed when finite electronic temperature effects are considered in the calculations. We furthermore identify a particular momentum transfer in the phonon-dispersion relation, matching a corresponding momentum transfer in the electronic band structure.
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