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Dynamical stability of the cubic metallic phase of AlH3 at ambient pressure: Density functional calculations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
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
Abstract [en]

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
Keyword [en]
augmented-wave method, electron-gas, crystal, pseudopotentials, hydrogen, aluminum, solids, state
URN: urn:nbn:se:kth:diva-17859DOI: 10.1103/PhysRevB.78.100102ISI: 000259690400002ScopusID: 2-s2.0-53849107178OAI: diva2:335904
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Ahuja, Rajeev
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