https://doi.org/10.1140/epjb/e2015-50843-9
Regular Article
Characterization of tetragonal phases of SrRuO3 under epitaxial strain by density functional theory
1
Materials Science and Technology Division, Oak Ridge National
Laboratory, Oak
Ridge, TN
37831,
USA
2
Institute for Physics, Martin Luther University Halle-Wittenberg,
Halle,
Germany
a
e-mail: herklotza@gmail.com
Received: 8 December 2014
Received in final form: 20 January 2015
Published online: 11 March 2015
Using density functional theory calculations we study the effect of strain on the magnetic and structural properties of tetragonal SrRuO3. All four different oxygen octahedra rotation patterns that are in agreement with tetragonal symmetry are considered and compared with the bulk-like orthorhombic structure. We find that among the tetragonal structures the phase with I4 /mcm symmetry is energetically most favorable. This structure is also lower in energy than the orthorhombic phase for compressive and tensile strain larger than −2.1% and +3.8%, respectively. The stability of the magnetic moment is found to be greatly dependent on the octahedra rotation pattern. The magnetic moment of the zero or one-tilt systems is quenched under tensile strain, while ferromagnetic order is preserved in the two or three-tilt systems.
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2015