TY - JOUR
T1 - First-principles study on electronic structure of the (001) surface of SrTiO3
AU - Kimura, Shigenobu
AU - Yamauchi, Jun
AU - Tsukada, Masaru
AU - Watanabe, Satoshi
PY - 1995
Y1 - 1995
N2 - Electronic structures of SrTiO3 (001) surfaces are calculated by the use of self-consistent pseudopotential method with plane-wave basis. The effect of surface defects, which are introduced by removing a surface oxygen in a 1×1 or a 2 × 2 cell, are studied in detail. Levels induced by the defect appear in the bulk band-gap region. The wave funciton of the defect level is localized around surface Ti ion, forming the Ti(3d)-O vacancy complex.
AB - Electronic structures of SrTiO3 (001) surfaces are calculated by the use of self-consistent pseudopotential method with plane-wave basis. The effect of surface defects, which are introduced by removing a surface oxygen in a 1×1 or a 2 × 2 cell, are studied in detail. Levels induced by the defect appear in the bulk band-gap region. The wave funciton of the defect level is localized around surface Ti ion, forming the Ti(3d)-O vacancy complex.
UR - http://www.scopus.com/inward/record.url?scp=0000109188&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000109188&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.51.11049
DO - 10.1103/PhysRevB.51.11049
M3 - Article
AN - SCOPUS:0000109188
VL - 51
SP - 11049
EP - 11054
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 2469-9950
IS - 16
ER -