Add time:08/16/2019         Source:sciencedirect.com

We have investigated the electronic band structure for a series of europium–palladium-based hydrides. we have computed the energy bands, total and partial density of states of these compounds, by means of the full-potential linearized augmented plane waves method. We found these hydrides to be systematically magnetic with a localized magnetic moment due to the high spin Eu2+ atom. The spin polarization on the 4d conduction electrons of palladium is negligible. We speculate about the existence of two new Eu–Pd hydrides isostructural to EuMg2H7 and La(Ce)Mg2H7. The crystal data, lattice parameters and interatomic distances were obtained in a partial geometry optimization. These theoretical crystallographic data are consistent with that found in other Pd-based hydrides.

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