Structural properties of Mn films, with a thickness of one monolayer (ML),
deposited on a Ag(100) substrate have been investigated both experimentally
(photoemission and ion scattering spectroscopies) and theoretically (tight
-binding linear muffin-tin orbital method). The magnetic structure of the f
ilms and the effect of magnetism on their relative stability have been inve
stigated ab initio. We find that after Mn evaporation [at room temperature
(RT)], a superficial MnAg alloy is formed. Mild annealing gives rise to the
formation of an (almost) inverted Mn monolayer covered by a Ag plane, i.e.
, the second atomic plane of the sample is mainly constituted by Mn atoms,
whereas the first atomic layer is almost a pure Ag plane. A complete invers
ion of the Mn ML can be obtained by direct sequential deposition of Mn and
Ag at 80 K. Our calculations on the energetic stability of 1 ML of Mn on to
p of Ag(100) versus 1 ML of Mn covered by one Ag atomic plane, show that th
e second situation is energetically preferred. This is also true when this
situation is compared to the formation of a 2-ML-thick MnAg alloy on Ag(100
). We find that the inverted Mn monolayer tends to be ferromagnetic and tha
t magnetism acts against interdiffusion. (C) 1998 American Institute of Phy
sics. [S0021-8979(98)29111-0].