Using density functional theory within the local spin density approximation, the structural, electronic, and magnetic properties of SrRu O3 are investigated. We examine the magnitude of the orthorhombic distortion in the ground state and also the effects of applying epitaxial constraints, whereby the influence of large (in the range of ±4%) in-plane strain resulting from coherent epitaxy, for both  and  oriented films, has been isolated and investigated. The overall pattern of the structural relaxations reveals coherent distortions of the oxygen octahedron network, which determine the stability of the magnetic moment on the Ru ion. The structural and magnetic parameters exhibit substantial changes, allowing us to discuss the role of symmetry and possibilities of magnetostructural tuning of SrRu O3 -based thin-film structures.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - 2006|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics