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

Abstract

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.

4 pages, 2 figures

References in corpus (4)

• Frustration of tilts and A-site driven ferroelectricity in KNbO_3-LiNbO_3 alloys
• Energy level alignment at Alq3/La0.7Sr0.3MnO3 interface for organic spintronic devices
• Ab-initio electronic and magnetic structure in La_0.66Sr_0.33MnO_3: strain and correlation effects
• The band structure and Fermi surface of La${}_{0.6}$Sr${}_{0.4}$MnO${}_3$ thin films studied by in-situ angle-resolved photoemission spectroscopy

Cited by in corpus (5)

• Preventing the reconstruction of the polar discontinuity at oxide heterointerfaces
• Determining the Curie temperature of La0.67Sr0.33MnO3 thin films
• The Piezoresponse Force Microscopy of surface layers and thin films: effective response and resolution function
• Evolution of the band alignment at polar oxide interfaces
• Emergent half-metal with mixed structural order in (111)-oriented (LaMnO${}_3$)${}_{2n}$|(SrMnO${}_3$)${}_n$ superlattices