Electronic Structure Of The Hydride Pd3feh

Abstract

A self-consistent calculation of the electronic structure of Pd3FeH is presented, using the linear combination of muffin-tin orbitals method. We first briefly discuss the paramagnetic phase of the hydride. We then proceed to the discussion of the ferromagnetic phase of Pd3FeH. The analysis of the energy bands and densities of states gives a good understanding of the influence of hydrogen in this compound. We show any hydrogen uptake drastically decreases the magnetic moments of Pd3Fe. We also find a marked increase in the linear coefficient of specific heat, showing great alterations in the physical properties of Pd3Fe upon hydrogenation. © 1987 The American Physical Society.36145245