Eur. Phys. J. B (2015) 88: 60
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

Abstract

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.