TY - JOUR
T1 - Ab Initio Predictions of Double-Layer TiO2-Terminated SrTiO3(001) Surface Reconstructions
AU - Cook, Seyoung
AU - Marks, Laurence D.
N1 - Funding Information:
Work by S.C. was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES), Materials Science Division. Work by L.D.M. was supported by the DOE, Office of Science BES, under Award #DE-FG02-01ER45945.
Funding Information:
Work by S.C. was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES), Materials Science Division. Work by L.D.M. was supported by the DOE, Office of Science, BES, under Award #DE-FG02-01ER45945.
Publisher Copyright:
© 2018 American Chemical Society.
PY - 2018/9/27
Y1 - 2018/9/27
N2 - Predicting oxide surface structures, and surface structures in general, is a significant science frontier. Herein, we demonstrate an Ising model approach combined with density-functional calculations to predict several SrTiO3(001) surface reconstructions. Constrained Ising tilings of TiO5 truncated octahedral units are used to construct the TiO2 adlayers of SrTiO3(001) surface reconstructions with TiO2 double-layer terminations for a given periodicity and composition. This method is used to re-examine the (√5 × √5)R26.6° reconstruction and to predict several (√10 × √10)R18.4° reconstructions. The surface structures and energies of the newly predicted reconstructions, along with consideration of the previously reported (√13 × √13)R33.7°, 3 × 3, and (√2 × √2)R45.0° reconstructions, indicate that the larger, more complex TiO2 double-layer SrTiO3(001) reconstructions with lower coverages of the TiO2 adlayer are made up of recurrent structural motifs represented by smaller, simpler reconstructions with higher coverages of the TiO2 adlayer. These results demonstrate a route forward for predicting oxide and other surface structures using a relatively simple computational approach.
AB - Predicting oxide surface structures, and surface structures in general, is a significant science frontier. Herein, we demonstrate an Ising model approach combined with density-functional calculations to predict several SrTiO3(001) surface reconstructions. Constrained Ising tilings of TiO5 truncated octahedral units are used to construct the TiO2 adlayers of SrTiO3(001) surface reconstructions with TiO2 double-layer terminations for a given periodicity and composition. This method is used to re-examine the (√5 × √5)R26.6° reconstruction and to predict several (√10 × √10)R18.4° reconstructions. The surface structures and energies of the newly predicted reconstructions, along with consideration of the previously reported (√13 × √13)R33.7°, 3 × 3, and (√2 × √2)R45.0° reconstructions, indicate that the larger, more complex TiO2 double-layer SrTiO3(001) reconstructions with lower coverages of the TiO2 adlayer are made up of recurrent structural motifs represented by smaller, simpler reconstructions with higher coverages of the TiO2 adlayer. These results demonstrate a route forward for predicting oxide and other surface structures using a relatively simple computational approach.
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U2 - 10.1021/acs.jpcc.8b07128
DO - 10.1021/acs.jpcc.8b07128
M3 - Article
AN - SCOPUS:85053677073
SN - 1932-7447
VL - 122
SP - 21991
EP - 21997
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 38
ER -