Surface of Strontium Titanate

Journal Article · Fri Feb 16 04:00:00 EST 2007 · Physical Review Letters

DOI:https://doi.org/10.1103/PHYSREVLETT.98.076102· OSTI ID:20955474

Herger, R; Willmott, P R; Bunk, O; Schlepuetz, C M; Patterson, B D; Delley, B ^[1]

---

1. Swiss Light Source, Paul Scherrer Institut, CH-5232 Villigen (Switzerland)

We report the first complete determination, using surface x-ray diffraction, of the surface structure of TiO{sub 2}-terminated SrTiO{sub 3}(001), both at room temperature in vacuum, and also hot, under typical conditions used for thin film growth. The cold structure consists of a mixture of a (1x1) relaxation and (2x1) and (2x2) reconstructions. The latter disappear over several minutes upon heating. The structures are best modeled by a TiO{sub 2}-rich surface similar to that proposed by Erdman et al. [Nature (London) 419, 55 (2002).]. Both reconstructions have been shown by density functional theory to be energetically favorable. The calculated (1x1) surface energy is higher, indicating that it may be a disordered mixture of the reconstructions. Atomic displacements are significant down to three unit cells, which may have important implications on possible surface ferroelectric phenomena in SrTiO{sub 3}.

• OSTI ID: 20955474
• Journal Information: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 7 Vol. 98; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ATOMIC DISPLACEMENTS
CRYSTAL GROWTH
DENSITY FUNCTIONAL METHOD
FERROELECTRIC MATERIALS
HEATING
MIXTURES
RELAXATION
STRONTIUM TITANATES
SURFACE ENERGY
TEMPERATURE RANGE 0273-0400 K
THIN FILMS
TITANIUM OXIDES
X-RAY DIFFRACTION