Dynamical stability of the cubic metallic phase of AlH3 at ambient pressure: Density functional calculations
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 78, no 10Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2008. Vol. 78, no 10
augmented-wave method, electron-gas, crystal, pseudopotentials, hydrogen, aluminum, solids, state
IdentifiersURN: urn:nbn:se:kth:diva-17859DOI: 10.1103/PhysRevB.78.100102ISI: 000259690400002ScopusID: 2-s2.0-53849107178OAI: oai:DiVA.org:kth-17859DiVA: diva2:335904
QC 201005252010-08-052010-08-05Bibliographically approved