TY - JOUR
T1 - Structure and phase stability of binary zintl-phase compounds
T2 - Lithium-group 13 intermetallics and metal-doped group 14 clathrate compounds
AU - Ker, Alyssa
AU - Todorov, Evgeny
AU - Rousseau, Roger
AU - Uehara, Kentaro
AU - Lannuzel, François Xavier
AU - Tse, John S.
PY - 2002/6/17
Y1 - 2002/6/17
N2 - 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.
AB - 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.
KW - Density functional calculations
KW - Inclusion compounds
KW - Intermetallic phases
KW - Solid-state structures
KW - Zintl phases
UR - http://www.scopus.com/inward/record.url?scp=0037124566&partnerID=8YFLogxK
U2 - 10.1002/1521-3765(20020617)8:12<2787::AID-CHEM2787>3.0.CO;2-B
DO - 10.1002/1521-3765(20020617)8:12<2787::AID-CHEM2787>3.0.CO;2-B
M3 - Article
C2 - 12391658
AN - SCOPUS:0037124566
SN - 0947-6539
VL - 8
SP - 2787
EP - 2798
JO - Chemistry - A European Journal
JF - Chemistry - A European Journal
IS - 12
ER -