Determination of the crystallographic structure of the new U6Fe5Al8Si9 compound

Determination of the crystallographic and electronic structure of U2Fe3Si5 compound

“…6. As expected on the basis of calculations performed in other studies [17,19,23,24], the energies found by SP calculations are lower than those obtained from non-SP calculations. The equilibrium volume (V eq ) found from SP calculations is in very good agreement with the experimental volume (V exp ), V eq /V exp = 0.990, showing only slight overestimation of the binding energy.…”

“…doi:10.1016/j.jallcom.2012.03.028 which an orbital-dependent field is introduced to correct the self-interaction [18]. Nevertheless, the application of the regular DFT approach can be justified for the study of U2Fe3Si5 structure, as it was discussed in [19].…”

Abrupt symmetry decrease in the ThT2Al20 alloys (T = 3d transition metal)

“…U has twice less f-electrons in the outer shell than Pu, and Th has f-electrons only in the core inert gas shell. It means that the role of relativistic effects of valence electrons in the investigations of the relative stability of Th-based compounds will be even less than in the U-based phases for which this influence was considered in details (see, for example, [31,32]). It was demonstrated in these papers that the influence of spineorbit coupling is very small in analysis of formation enthalpies and relative stability of these compounds.…”