Ab initio prediction of the Li5Ge2 Zintl compound

[Display omitted] •We predict the energetics of the experimental ground state phases in the the Li–Ge system.•We perform a crystal structure search using a genetic algorithm.•We identify a new Zintl compound with composition Li5Ge2.•We characterize the electronic and mechanical properties of the Li5...

Ausführliche Beschreibung

Gespeichert in:

Bibliographische Detailangaben
Veröffentlicht in:	Comput. Mater. Sci 2014-10, Vol.93, p.133-136
Hauptverfasser:	Tipton, William W., Matulis, Catherine A., Hennig, Richard G.
Format:	Artikel
Sprache:	eng
Schlagworte:	Binary systems catalysis (homogeneous), catalysis (heterogeneous), energy storage (including batteries and capacitors), hydrogen and fuel cells, defects, charge transport, membrane, materials and chemistry by design, synthesis (novel materials), synthesis (self-assembly), synthesis (scalable processing) Computation Condensed matter: structure, mechanical and thermal properties Crystal structure prediction Density-functional theory Devices Elasticity, elastic constants Electronic properties Exact sciences and technology Inorganic compounds Lattice dynamics Lithium batteries Lithium–germanium Materials science Mechanical and acoustical properties of condensed matter Mechanical properties of solids Phase diagrams Phonon states and bands, normal modes, and phonon dispersion Phonons and vibrations in crystal lattices Physics Searching Structure of solids and liquids crystallography Structure of specific crystalline solids
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Schreiben Sie den ersten Kommentar!