Investigation of the electronic structure of the new quaternary hydride PdSr2LiH5

We have investigated the band structure of the new tetragonal quaternary mixed alkali-alkaline earth transition metal hydride PdSr₂LiH₅ by means of the ab initio augmented plane wave method. We find this material to be metallic. The total density of states as well as its partial wave analysis have been used to investigate the origin of the electronic states. In this hydride, like in superconducting PdH, the palladium d bands are essentially filled and the H-s states have a non-negligible contribution at the Fermi energy. We find the electronic contribution to the electron-optical phonon coupling constant to be sizeable, although smaller than in PdH.