LSDA+U Calculations of UIrAl and UPtAl

Abstract

Ternary uranium compounds UPtAl and UIrAl both crystallize in the layered ZrNiAl structure. Despite of the same structure and the fact that Pt and Ir are neighbors in periodic table, these compounds display rather different magnetic properties. By electronic structure calculations in the framework of density-functional theory (DFT) with LSDA+U exchange-correlation functional, we reproduced uranium magnetic moments and improved the agreement between calculated equilibrium volume and experiment for both compounds in comparison to existing calculations based on relativistic LSDA with or without orbital-polarization corrections.