Ferrodistortive instability at the (001) surface of half-metallic manganites

Details Ferrodistortive instability at the (001) surface of half-metallic manganites Ferrodistortive instability at the (001) surface of half-metallic manganites

2007-05-02

arxiv.org/abs/0705.0335v1

Physics

Condensed Matter

Materials Science

4 pages, 2 figures

Scientific paper

10.1103/PhysRevLett.99.226101

We present the structure of the fully relaxed (001) surface of the half-metallic manganite La0.7Sr0.3MnO3, calculated using density functional theory within the generalized gradient approximation (GGA). Two relevant ferroelastic order parameters are identified and characterized: The tilting of the oxygen octahedra, which is present in the bulk phase, oscillates and decreases towards the surface, and an additional ferrodistortive Mn off-centering, triggered by the surface, decays monotonically into the bulk. The narrow d-like energy band that is characteristic of unrelaxed manganite surfaces is shifted down in energy by these structural distortions, retaining its uppermost layer localization. The magnitude of the zero-temperature magnetization is unchanged from its bulk value, but the effective spin-spin interactions are reduced at the surface.

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