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Abstract

Density functional theory calculations have been used with spin-orbit coupling and onsite Coulomb correction (GGA+U) methods to investigate the U-Si system. Structural prediction methods were employed to identify alternate stable structures. Convex hulls of the U-Si system were constructed for each of the methods to highlight the competing energetics of various phases. For GGA calculations, new structures are predicted to be dynamically stable, but these have not been experimentally observed. When the GGA+U (U eff > 1.3 eV) method is considered, the experimentally observed structures are predicted to be energetically preferred. Phonon calculations were used to investigate the energy predictions and showed that the use of the GGA+U method removes the significant imaginary frequencies observed for U 3 Si 2 when the correction is not considered. Total and partial electron density of states calculations were also

2016-11-03T14:11:40

No abstract