Electronic structure of ternary hydrides based on light elements

Abstract

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. (c) 2005 Elsevier B.V. All rights reserved.