Electronic band structure of thorium hydrides: ThH2 and Th4H15

First principle calculations were performed using full-potential LAPW method with generalized gradient approximation (FLAPW-GGA) to understand the electronic properties of thorium hydride Th4H15 and compare with those for alpha-Th and ThH2. The equilibrium geometries, the electronic band structure, the total and partial densities of states for these materials are obtained and analyzed in comparison with the available experimental data. We found that the Th6d and Th5f states give comparable contributions to N(EF)N(EF) in alpha-Th, whereas only one of them, namely the Th6d or Th 5f states determine the largest contribution in ThH2 and Th4H15, respectively. We estimated the average electron–phonon coupling constant λλ to be 0.38 and concluded that Th4H15 may be considered as a weak coupling superconductor.