  The structural, electronic, mechanical, optical, thermodynamic properties of
plutonium monoxide monohydride (PuOH) are studied by density-functional
calculations within the framework of LDA/GGA and LDA/GGA+U.From the total
energy calculation, the lowest-energy crystal structure of PuOH is predicted to
have space group F-43m (No. 216). Within the LDA+U framework, the calculated
lattice parameter of F-43m-PuOH is in good agreement with the experimental
value and the corresponding ground state is predicted to be an
antiferromagnetic charge-transfer insulator. Furthermore, we investigate the
bonding character of PuOH by analyzing the electron structure and find that
there are a stronger Pu-O bond and a weaker Pu-H bond.The mechanical properties
including the elastic constants, elastic moduli and Debye's temperature, and
the optical properties including the reflectivity and absorption coefficient
are also calculated. We then compute the phonon spectrum which verified the
dynamical stability of F-43m-PuOH. Some thermodynamic quantities such as the
specific heat are evaluated. Finally we calculate the formation energy of PuOH,
and the reaction energies for the oxidation of PuOH and PuOH-coated Pu, which
are in reasonable agreement with the experimental values.
