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

Pruneda, J. M. and Ferrari, V. and Rurali, R. and Littlewood, P. B. and Spaldin, N. A. and Artacho, E. (2007) Ferrodistortive instability at the (001) surface of half-metallic manganites. Physical Review Letters, 99 (22). pp. 226101-1.

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Official URL: doi: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.

Item Type: Article
Uncontrolled Keywords: 2007 AREP IA55 2007 P
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Physical Review Letters
Volume: 99
Page Range: pp. 226101-1
Depositing User: Sarah Humbert
Date Deposited: 16 Feb 2009 13:03
Last Modified: 23 Jul 2013 10:08
URI: http://eprints.esc.cam.ac.uk/id/eprint/611

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