Electronic and thermal properties of B2-type AlRE intermetallic compounds: A first principles study

► The electronic and thermal properties of B2-type AlRE (RE: Pm, Sm, Eu, Gd, Tb and Dy) have been studied using the first principles TB-LMTO method. ► Thermal properties have been calculated using the DG model. ► The band structure indicates the metallic nature of the present intermetallics. ► The variation in the Debye temperature with pressure has also been reported. The possibility of structural phase transformation is predicted. ► Anomalous behavior in DOS is observed under compression, which may be due to the delocalization of f electrons under pressure.