First principle studies of electronic and magnetic properties of Lanthanide-Gold (RAu) binary intermetallics

In this article we explore the electronic and magnetic properties of RAu intermetallics (R = Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu) for the first time. These properties are calculated by using GGA, GGA+U and hybrid density functional theory (HF) approaches. Our calculations show that HF provides superior results, consistent to the experimentally reported data. The chemical bonding between rare-earth and gold atoms within these compounds are explained on the basis of spin dependent electronic clouds in different planes, which shows predominantly ionic and metallic nature between Au and R atoms. The Cohesive energies of RAu compounds show direct relation with the melting points. Spin-dependent electronic band structure demonstrates that all these compounds are metallic in nature. The magnetic studies show that HoAu and LuAu are stable in non-magnetic structure, PrAu is stable in ferromagnetic phase and CeAu, NdAu, SmAu, GdAu, TbAu, DyAu, ErAu, TmAu, YbAu are anti-ferromagnetic materials. (C) 2016 Elsevier B.V. All rights reserved.