title: Structure and phase stability of binary zintl-phase compounds: lithium-group 13 intermetallics and metal-doped group 14 clathrate compounds.
abstract: The structure/bonding relationship in a series of intermetallic phases of Li with Al, Ga, and In was investigated by density functional theory and complemented by a model based on tight-binding theory and the method of moments. The combination of these two approaches provides a simple scheme which allows for both a comprehensive understanding of structural trends and the ability to predict low-energy structures for a given composition. This analysis gives a straightforward picture of phase stability in terms of local geometric features such as triangular, square, and hexagonal arrangements of atoms. The approach was extended to examine the structural properties of metal-doped clathrate compounds of C, Si, Ge, and Sn. Clathrate-type phases based on the frameworks Si172, Ge172, Si40, and Ge40 are not only likely to be energetically favorable but may also exhibit high thermoelectric efficiency.
authors.affiliation: Steacie Institute for Molecular Science, National Research Council of Canada, 100 Sussex Drive, Ottawa, ON, K1A 0R6, Canada.
authors.forename: Alyssa
authors.initials: A
authors.lastname: Ker
authors.forename: Evgeny
authors.initials: E
authors.lastname: Todorov
authors.forename: Roger
authors.initials: R
authors.lastname: Rousseau
authors.forename: Kentaro
authors.initials: K
authors.lastname: Uehara
authors.forename: François-Xavier
authors.initials: FX
authors.lastname: Lannuzel
authors.forename: John S
authors.initials: JS
authors.lastname: Tse