Structural, magnetic, electronic and optical properties of PuC and PuC0.75: A hybrid density functional study

Abstract We perform first principles calculations to investigate the structural, magnetic, electronic and optical properties of PuC and PuC0.75. Furthermore, we examine the influence of carbon non-stoichiometry on plutonium monocarbide. For the treatment of strongly correlated electrons, the hybrid density functionals like PBE0, Fock-0.25 are used and we compare the results with the generalized gradient approximation (GGA), local density approximation (LDA), LDA + U and experimental ones. The optimized lattice constant a0 = 4.961 A for PuC in the Fock-0.25 scheme is the most close to the experimental data. The ground states of PuC and PuC0.75 are found to be anti-ferromagnetic. Our results indicate that additional removal of a C atom make lattice contract and new DOS peak appear in the near-Fermi region. We also compute and compare the optical properties of PuC and PuC0.75. The difference in optical properties between PuC and PuC0.75 should also be the influence of carbon vacancies.