Ab initio study of electronic and magnetic properties of FeRh(001), FeRh (110) and FeRh(111) ultrathin films

JIMÉNEZ, M. JULIA; SCHVVAL, ANA BELÉN; CABEZA GABRIELA. F.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2021

0304-8853

In this work, the structural, magnetic and energetic properties of ultrathin FeRh films grown in different crystallographicplanes, namely (100), (110) and (111), are investigated by using density functional theory calculations.Different thicknesses, atom terminations and magnetic phases (FM and AFM) have been considered. Theconclusions differ depending on the direction of growth. In general, values regarding surface energy follow therelationship σ110 < σ001 < σ111 where they grow with increasing thickness, the Rh-terminated surfaces also havehigher values with respect to the Fe-terminated ones. Regarding stability, FeRh(001) and FeRh(110) surfaceshave similar energy per atom values and are favoured with respect to FeRh(111). In relation to the study of thenormal relaxations to surfaces from the thirteen systems, it could be concluded that except for the FeRh(111)surface where contractions between the layers are noticed regardless of termination and magnetic configuration,the other ones show relaxations. The importance of the magnetic order in the films energy stabilization is alsoanalyzed. In summary, it could be said that in most cases Rh-terminated films present unstable and even unpredictablebehaviors depending on the number of layers. This suggests that Rh is important in improving someproperties, but only when the number of layers is less than that of Fe. That is, the film construction will dependon the specific interest of the particular application to be used in.