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We report the results of scalar and fully relativistic electronic structure calculations for nonsuperconducting Th7Ru3, using the full-potential linearized-muffin-thin-orbital and full-potential linearized augmented-plane wave methods. The obtained data, including electronic band structures, density of states, Fermi surfaces and electron localization function, reveal the presence of anisotropic spin-orbit coupling but its strength, exposed by splitting energies of the order of 10–40 meV, is much weaker as compared to those of Th7Fe3 or Th7Co3 superconductors. Moreover, the lack of Van Hove singularity near the Fermi level underscores a key point of the non-occurrence of superconductivity in the studied compound.

Electronic Structure of Th7Ru3

Electronic Structure of Th₇Ru₃