The (2 x 2) reconstructions on the SrTiO sub(3 (001) surface: A combined scanning tunneling microscopy and density functional theory study)

• Published in: Surface science Vol. 605; no. 17-18; pp. L51 - L55
• Main Authors: Lin, Yuyuan, Becerra-Toledo, Andres E, Silly, Fabien, Poeppelmeier, Kenneth R, Castell, Martin R, Marks, Laurence D
• Format: Journal Article
• Language: English
• Published: 01.09.2011
• Subjects: Density functional theory; Reconstruction; Scanning tunneling microscopy; Strontium titanates; Surface energy; Surface structure; Symmetry
• ISSN: 0039-6028
• DOI: 10.1016/j.susc.2011.06.001

Scanning tunneling microscopy study showed that the (2 x 2) reconstruction on the (001) surface of SrTiO sub(3 should have a surface structure with a 4-fold symmetry. The previously proposed solution for the (2 x 2) reconstruction with the p2gm symmetry only has a 2-fold symmetry. In this study density functional theory study was carried out to propose a possible surface structure with the p4mm surface symmetry which matches the scanning tunneling microscopy images and suggests that two different (2 x 2) surface structures exist. The formation of the (2 x 2) reconstruction with the p4mm symmetry may be due to the kinetics as it has slightly higher surface energy than the one with the p2gm symmetry.)