Electronic structure of ternary hydrides based on light elements

• Published in: Journal of alloys and compounds Vol. 404; pp. 176 - 180
• Main Authors: Orgaz, E., Membrillo, A., Castañeda, R., Aburto, A.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 08-12-2005
• Subjects: Electronic band structure; Hydrogen storage materials; Hydrogen storage materials; 71.15.Ap; Electronic band structure; 71.20.Ps
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2004.11.111

Ternary hydrides based on light elements are interesting owing to the high available energy density. In this work we focused into the electronic structure of a series of known systems having the general formula AMH
4
(
A
=
Li
,
Na
,
M
=
B
,
Al
)
. We computed the energy bands and the total and partial density of states using the linear-augmented plane waves method. In this report, we discuss the chemical bonding in this series of complex hydrides.