Structural, magnetic, electronic, and elastic properties of face-centered cubic PuHx （x=2, 3） ： GGA （LSDA） ＋ U ＋ SO
摘要
We perform first-principles calculations to investigate the structural, magnetic, electronic, and mechanical properties of face-centered cubic (fcc) PuH 2 and fcc PuH 3 using the full potential linearized augmented plane wave method (FP-LAPW) with the generalized gradient approximation (GGA) and the local spin density approximation (LSDA) taking account of both relativistic and strong correlation effects. The optimized lattice constant a0 = 5.371 for fcc PuH2 and a0 = 5.343 for fcc PuH3 calculated in the GGA + sp (spin polarization) + U (Hubbard parameter) + SO (spin-orbit coupling) scheme are in good agreement with the experimental data. The ground state of fcc PuH3 is found to be slightly ferromagnetic. Our results indicate that fcc PuH2 is a metal while fcc PuH3 is a semiconductor with a band gap about 0.35 eV. We note that the SO and the strong correlation between localized Pu 5f electrons are responsible for the band gap of fcc PuH3 . The bonds for PuH2 have mainly covalent character while there are covalent bonds in addition to apparent ionicity bonds for PuH3 . We also predict the elastic constants of fcc PuH2 and fcc PuH3 , which were not observed in the previous experiments.