TY - JOUR
T1 - Atomic-scale structure of the SrTi O3 (001) -c (6×2) reconstruction
T2 - Experiments and first-principles calculations
AU - Lanier, C. H.
AU - Van De Walle, A.
AU - Erdman, N.
AU - Landree, E.
AU - Warschkow, O.
AU - Kazimirov, A.
AU - Poeppelmeier, K. R.
AU - Zegenhagen, J.
AU - Asta, M.
AU - Marks, L. D.
PY - 2007/7/23
Y1 - 2007/7/23
N2 - The c (6×2) is a reconstruction of the SrTi O3 (001) surface that is formed between 1050 and 1100°C in oxidizing annealing conditions. This work proposes a model for the atomic structure for the c (6×2) obtained through a combination of results from transmission electron diffraction, surface x-ray diffraction, direct methods analysis, computational combinational screening, and density functional theory. As it is formed at high temperatures, the surface is complex and can be described as a short-range-ordered phase featuring microscopic domains composed of four main structural motifs. Additionally, nonperiodic Ti O2 units are present on the surface. Simulated scanning tunneling microscopy images based on the electronic structure calculations are consistent with experimental images.
AB - The c (6×2) is a reconstruction of the SrTi O3 (001) surface that is formed between 1050 and 1100°C in oxidizing annealing conditions. This work proposes a model for the atomic structure for the c (6×2) obtained through a combination of results from transmission electron diffraction, surface x-ray diffraction, direct methods analysis, computational combinational screening, and density functional theory. As it is formed at high temperatures, the surface is complex and can be described as a short-range-ordered phase featuring microscopic domains composed of four main structural motifs. Additionally, nonperiodic Ti O2 units are present on the surface. Simulated scanning tunneling microscopy images based on the electronic structure calculations are consistent with experimental images.
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U2 - 10.1103/PhysRevB.76.045421
DO - 10.1103/PhysRevB.76.045421
M3 - Article
AN - SCOPUS:34547096262
SN - 1098-0121
VL - 76
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 4
M1 - 045421
ER -