First principles electronic and thermal properties of some AlRE intermetallics

A study on structural and electronic properties of non-magnetic cubic B-2-type AlRE (RE = Sc, Y, La, Ce, Pr and Lu) intermetallics has been done theoretically. The self-consistent tight binding linear muffin tin orbital method is used to describe the electronic properties of these intermetallics at ambient and at high pressure. These compounds show metallic behavior under ambient conditions. The variation of density of states under compression indicates some possibility of structural phase transformation in AlLa, AlCe and AlPr. Thermal properties like Debye temperature and Gruneisen constant are calculated at T = 0 K and at ambient pressure within the Debye-Gruneisen model and compared with the others' theoretical results. Our results are in good agreement. We have also performed a pressure-induced variation of Debye temperature and have found a decrease in Debye temperature around 40 kbar in AIRE (RE = La Ce Pr) intermetallics. (C) 2008 Elsevier B.V. All rights reserved.