Equilibrium properties for the
-phase of Pu have been calculated. Taking into account strong electron correlations in the 5f shell, we show how the equilibrium volume and the bulk modulus are improved in comparison to previous results using the local density approximation (LDA) or the generalized gradient approximation (GGA). In addition, an augmentation of the orbital moment is observed following Hund's rules, reducing the total magnetic moment. The stability of the
-phase is explored and for the first time a positive value for the tetragonal shear constant is found.
Band structure calculations using the spin-polarized ASW method
were performed on the title compounds.
Nonmetallic behavior is attributed to spin-polarization-induced
opening of a gap at the Fermi level. Curie
temperatures were calculated and found to be in reasonable agreement
with the real evolution of silicon and
germanium derivatives.
The aim of this paper is to provide experimental data on various expanded elements in the warm dense matter regime. The experiments were done on the experimental facility “enceinte à plasma isochore” and are evaluated through a thorough comparison with ab initio calculations, average-atom codes, and chemical models. This comparison allows for the evaluation of the experimental temperatures that are not accessible to the measurements and permits the building of useful data tables gathering energy, pressure, conductivity, and temperatures. We summarize experiments performed on aluminum (0.1 and 0.3 g/cm3), nickel (0.2 g/cm3), titanium (0.1 g/cm3), copper (0.3 and 0.5 g/cm3), silver (0.43 g/cm3), gold (0.5 g/cm3), boron (0.094 g/cm3), and silicon (0.21 g/cm3) for temperatures ranging from 0.5 eV to 3-4 eV.
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