Topics
Density functional theory, Work functions, Oxides

Since the publication of the original article,1 we found that some of the DFT-calculated work functions in Tables II and III in the original article were incorrect due to inadvertently including some electronic occupancy smoothing contributions into the Fermi energy. This erratum provides the corrected values of Tables II and III. The maximum change in values is <0.2 eV so this is a minor quantitative, but not qualitative, correction. Aside from the values in the tables shown here, the original results, discussions, and key conclusions are not affected.

TABLE II.

Comparison of experimental and DFT-calculated work functions for ideal pure STO and Nb:STO and selected reconstructed surfaces with experimentally known work functions. All DFT-calculated work functions are at the HSE level.

MaterialExperimentalDFT calculated
systemvalue (eV)value (eV)
 ΦTiO2 = 3.8, 4.0, 4.3–4.8, 4.7 ΦTiO2 = 3.8 
Nb:STO ΔΦ14%Sr = −0.78 ΔΦ12.5%Sr = −0.9 
 Φ(4×1) = 4.47 Φ(4×1) = 4.5 
 ΦSrO = 2.7 ΦSrO = 2.8 
Pure STO ΦTiO2 = 4.3 ΦTiO2 = 5.0 
 Φ(√5×√5) = 3.12 Φ(√5×√5) = 3.2 
MaterialExperimentalDFT calculated
systemvalue (eV)value (eV)
 ΦTiO2 = 3.8, 4.0, 4.3–4.8, 4.7 ΦTiO2 = 3.8 
Nb:STO ΔΦ14%Sr = −0.78 ΔΦ12.5%Sr = −0.9 
 Φ(4×1) = 4.47 Φ(4×1) = 4.5 
 ΦSrO = 2.7 ΦSrO = 2.8 
Pure STO ΦTiO2 = 4.3 ΦTiO2 = 5.0 
 Φ(√5×√5) = 3.12 Φ(√5×√5) = 3.2 
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TABLE III.

DFT-calculated HSE work functions of reconstructed surfaces for which no experimental work functions are available. The ideal TiO2-termination values are provided as a reference.

Ideal TiO2(2 × 1)(2 × 2) A(2 × 2) Cc(4 × 2)
(eV)(eV)(eV)(eV)(eV)
Pure STO 5.0 7.4 6.0 6.4 6.2 
Nb:STO 3.8 5.7 4.8 5.0 4.6 
Ideal TiO2(2 × 1)(2 × 2) A(2 × 2) Cc(4 × 2)
(eV)(eV)(eV)(eV)(eV)
Pure STO 5.0 7.4 6.0 6.4 6.2 
Nb:STO 3.8 5.7 4.8 5.0 4.6 
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1.
T.
 
Ma
,
R.
 
Jacobs
,
J.
 
Booske
, and
D.
 
Morgan
,
APL Mater.
 
8
,
071110
(
2020
).
https://doi.org/10.1063/1.5143325
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© 2021 Author(s).
2021
Author(s)