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• W2056461201 abstract "Abstract The electronic and magnetic states, chemical bonding and reactions, and phonon spectrum of the plutonium hydrides PuH x ( x  = 2, 3) are investigated by employing first-principles calculations by means of the density functional theory (DFT) +  U approach. The strong correlation and the spin-orbit coupling (SOC) effects on these 5 f electrons systems are systematically studied. Results show that both the strong correlation and the SOC play critical roles in correctly describing their ground-state properties. The antiferromagnetic configuration of PuH 2 is found energetically most stable while for PuH 3 the ferromagnetic state is the most stable state. Our calculated phonon spectra clearly indicate the dynamical stability of these magnetic configurations. For PuH 3 , more electrons from the Pu atoms are released to bond with H than that in PuH 2 . As a result, the lattice constant is contracted by increasing the H concentration. Reacting from metal Pu and molecule H 2 , more PuH 3 should be produced than PuH 2 in low temperature condition." @default.
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• W2056461201 date "2014-08-01" @default.
• W2056461201 modified "2023-10-18" @default.
• W2056461201 title "Electronic structure and phase stability of plutonium hydrides: Role of Coulomb repulsion and spin-orbital coupling" @default.
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• W2056461201 doi "https://doi.org/10.1016/j.ijhydene.2014.06.140" @default.
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