P. Kurz et al., Comment on "Ultrathin Mn films on Cu(111) substrates: Frustrated antiferromagnetic order" - art. no. 096401, PHYS REV B, 6309(9), 2001, pp. 6401
We have studied collinear and noncollinear magnetic structures of a Mn mono
layer on Cu(111) by use of the generalized gradient approximation to the de
nsity-functional theory using the full-potential linearized augmented plane
-wave method. We found that the inclusion of the gradient correction did no
t significantly modify earlier results obtained in the local-density approx
imation. Irrespective of the choice of the exchange correlation functional,
among the magnetic structures investigated, the minimal energy was found f
or a collinear row-wise antiferromagnetic structure. Our findings are at cl
ear variance with a recent first-principles study [Phys. Rev. B 61, 12 728
(2000)], which reported that Mn on Cu(111) exhibits a noncollinear ground s
tate with magnetic moments forming +/- 120 degrees angles between nearest n
eighbors, claiming that this is due to the generalized gradient approximati
on essential in these systems. We discuss this point in detail. From our in
vestigation of the zero-temperature phase diagram of the Heisenberg model g
oing beyond nearest-neighbor interaction, we argue that it is not possible
to determine the magnetic ground stare from an investigation of a limited s
et of three different magnetic states, but a full investigation of spiral s
pin-density waves is required.