The structural, electronic, mechanical, optical, thermodynamic properties ofplutonium monoxide monohydride (PuOH) are studied by density-functionalcalculations within the framework of LDA/GGA and LDA/GGA+U.From the totalenergy calculation, the lowest-energy crystal structure of PuOH is predicted tohave space group F-43m (No. 216). Within the LDA+U framework, the calculatedlattice parameter of F-43m-PuOH is in good agreement with the experimentalvalue and the corresponding ground state is predicted to be anantiferromagnetic charge-transfer insulator. Furthermore, we investigate thebonding character of PuOH by analyzing the electron structure and find thatthere are a stronger Pu-O bond and a weaker Pu-H bond.The mechanical propertiesincluding the elastic constants, elastic moduli and Debye's temperature, andthe optical properties including the reflectivity and absorption coefficientare also calculated. We then compute the phonon spectrum which verified thedynamical stability of F-43m-PuOH. Some thermodynamic quantities such as thespecific heat are evaluated. Finally we calculate the formation energy of PuOH,and the reaction energies for the oxidation of PuOH and PuOH-coated Pu, whichare in reasonable agreement with the experimental values.
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