7 research outputs found
Electronic Structure of the Complex Hydride NaAlH4
Density functional calculations of the electronic structure of the complex
hydride NaAlH4 and the reference systems NaH and AlH3 are reported. We find a
substantially ionic electronic structure for NaAlH4, which emphasizes the
importance of solid state effects in this material. The relaxed hydrogen
positions in NaAlH4 are in good agreement with recent experiment. The
electronic structure of AlH3 is also ionic. Implications for the binding of
complex hydrides are discussed.Comment: 4 pages, 5 figure
Structure of the icosahedral Ti-Zr-Ni quasicrystal
The atomic structure of the icosahedral Ti-Zr-Ni quasicrystal is determined
by invoking similarities to periodic crystalline phases, diffraction data and
the results from ab initio calculations. The structure is modeled by
decorations of the canonical cell tiling geometry. The initial decoration model
is based on the structure of the Frank-Kasper phase W-TiZrNi, the 1/1
approximant structure of the quasicrystal. The decoration model is optimized
using a new method of structural analysis combining a least-squares refinement
of diffraction data with results from ab initio calculations. The resulting
structural model of icosahedral Ti-Zr-Ni is interpreted as a simple decoration
rule and structural details are discussed.Comment: 12 pages, 8 figure
First-principles study of structural prototypes for naalh4: Elevated pressure polymorph in symmetry fmm2 leads to a single-step decomposition pathway
Contains fulltext :
123204.pdf (publisher's version ) (Closed access