We systematically investigated, both theoretically and experimentally, Zr1−xFexO2−y ranging from diluted (x ≈ 0.05) up to large (x ≈ 0.25) Fe concentration. By atomic layer deposition, we grew thin films of high-κ zirconia in cubic phase with Fe uniformly distributed in the film, as proven by time of flight secondary ion mass spectrometry and transmission electron microscopy measurements. Iron is in Fe3+ oxidation state suggesting the formation of oxygen vacancies with y concentration close to x/2. By ab-initio simulations, we studied the phase diagram relating the stability of monoclinic vs. tetragonal phase as a function of Fe doping and film thickness: the critical thickness at which the pure zirconia is stabilized in the tetragonal phase is estimated ranging from 2 to 6 nm according to film morphology. Preliminary results by X-ray magnetic circular dichroism and alternating gradient force magnetometry are discussed in comparison to ab initio data enlightening the role of oxygen vacancies in the magnetic properties of the system.

2.
A.
Debernardi
and
M.
Fanciulli
,
Appl. Phys. Lett.
90
,
212510
(
2007
).
3.
S.
Ostanin
 et al,
Phys. Rev. Lett.
98
,
016101
(
2007
).
4.
N. H.
Hong
 et al,
J. Appl. Phys.
111
,
07C302
(
2012
).
5.
P.
Giannozzi
 et al,
J. Phys.: Condens. Matter
21
,
395502
(
2009
).
6.
D.
Sangalli
and
A.
Debernardi
,
Phys. Rev. B
84
,
214113
(
2011
).
7.
D.
Sangalli
 et al,
Eur. Phys. J. B
86
,
211
(
2013
).
8.
A.
Lamperti
 et al,
Thin Solid Films
533
,
83
(
2013
).
9.
G.
Panaccione
 et al,
Rev. Sci. Instrum.
80
,
043105
(
2009
).
10.
A.
Debernardi
,
Phys. Rev. B
85
,
024109
(
2012
).
11.
D.
Sangalli
 et al,
Phys. Rev. B
87
,
085206
(
2013
).
12.
T. J.
Regan
 et al,
Phys. Rev. B
64
,
214422
(
2001
).
13.
N. H.
Hong
 et al,
J. Phys.: Condens. Matter
25
,
436003
(
2013
).
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