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We have used the hybrid density functionals to study the structural and electronic properties of alpha-U. The fraction of exact Hartree Folk exchange used is varied from 0.0 to 0.6. The equilibrium volume is found to be underestimated and bulk modulus overestimated with HSE as compared to both calculated by PBE and the experimental values. Electronic bands below the Fermi level are found to shift to lower energy with respect to PBE electronic bands which itself gives the bands shifted to lower energies as compared to UPS experiments. [ABSTRACT FROM AUTHOR]

The elastic constants of NaZr2(PO4)3 were computed as a function of pressure through Density Functional Theory calculations. The behavior of elastic constants show that the rhombohedral (R-3c) NaZr2(PO4)3 becomes unstable above 8 GPa and is driven by softening of C44 through one of the Born stability criteria. High pressure equation of state and enthalpy show further that the ambient rhombohedral (R-3c)) NaZr2(PO4)3 transforms first to another rhombohedral (R3) phase and subsequently to LiZr2(PO4)3-type orthorhombic phase at pressures above 6 and 8 GPa respectively which are in agreement with recent X-ray diffraction study. [ABSTRACT FROM AUTHOR]