Ab initio studies on the structural and magnetic properties of RhH

Based on ab initio total energy calculations, the structural, electronic and magnetic properties of RhH alloy with both cubic and tetrahedral structures are investigated as a function of the volume. It is shown that NaCl-type cubic structure is more stable than the tetrahedral one energetically as obtained from the experimental findings. The cubic one has a small volume with lattice parameter a=4.053 Å and magnetic moment of 0.45 μ B , while the ZrH-type tetrahedral structure has a larger volume with lattice parameters a=4.053 Å, c=4.398 Å and magnetic moment of 1.71 μ B . The corresponding density of state for both structures are also shown to understand the magnetic behavior.