Electronic structure and magnetism of CrAu 3 nano films: density functional study

Magnetism of some CrAu 3 nano films [free standing CrAu(001) monolayer, 1(CrAu)/1Au/1(CrAu)(001), 1(CrAu)/3Au/1(CrAu)(001), 1Au/1(CrAu)/1Au, and 1(CrAu)/1Au/1(CrAu)/1Au/1(CrAu)] were investigated using the FLAPW method with the PBE‐version of GGA for exchange‐correlation potential. The nano films were calculated to be stable in an in‐plane antiferromagnetic state. 1(CrAu)/1Au/1(CrAu)/ 1Au/1(CrAu) was calculated to be stable in L1 2 G‐type antiferromagnetic structure. The calculated magnetic moments of Cr are about 3.9 μ B and 3.7 μ B at the surface and in the center layer, respectively. For comparison, calculations on bulk CrAu 3 have been done for plausible magnetic structures (PM, FM, and some AFM states) for L1 2 and D0 22 crystal structures. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)