Intrinsic point defects in LiNbO3, i.e., isolated Nb antisites and Li as well Nb vacancies, are investigated from first-principles within the Slater-Janak transition state model. Thereby the electronic structure of the investigated defects is calculated with hybrid exchange-correlation functionals. This approach allows for the calculation of charge transition levels without comparing the total energies of differently charged supercells. The obtained results are in agreement with previous hybrid density-functional theory calculations based on total-energy differences. Li and Nb vacancies can be formed in the

$\mathrm{V}_\mathrm{Li}^-$
V Li − and
$\mathrm{V}_\mathrm{Nb}^{5-}$
V Nb 5− charge states only, as long as the host is not strongly p-type or n-type, respectively. NbLi antisites may capture one or two electrons, forming the defect states often referred to as small bound polaron and bi-polaron.

Topics
Density functional theory, Exchange correlation functionals, Local density approximations, Hybrid functionals, Polarons, Oxides, Crystallographic defects, Transition state, Occupation number
1.
K. K.
 
Wong
,
Properties of Lithium Niobate
(
INSPEC
,
Stevenage, Herts, UK
,
2002
).
Google Scholar
 
2.
J. G.
 
Bergman
,
A.
 
Ashkin
,
A. A.
 
Ballman
,
J. M.
 
Dziedzic
,
H. J.
 
Levinstein
, and
R. G.
 
Smith
,
Appl. Phys. Lett.
 
12
,
92
(
1968
).
https://doi.org/10.1063/1.1651912
Google Scholar
Crossref
Search ADS
 
3.
E. H.
 
Turner
,
F. R.
 
Nash
, and
P. M.
 
Bridenbaugh
,
J. Appl. Phys.
 
41
,
5278
(
1970
).
https://doi.org/10.1063/1.1658662
Google Scholar
Crossref
Search ADS
 
4.
V.
 
Gopalan
,
V.
 
Dierolf
, and
D. A.
 
Scrymgeour
,
Annu. Rev. Mater. Res.
 
37
,
449
(
2007
).
https://doi.org/10.1146/annurev.matsci.37.052506.084247
Google Scholar
Crossref
Search ADS
 
5.
F.
 
Luedtke
,
K.
 
Buse
, and
B.
 
Sturman
,
Phys. Rev. Lett.
 
109
,
026603
(
2012
).
https://doi.org/10.1103/PhysRevLett.109.026603
Google Scholar
Crossref
Search ADS
PubMed
 
6.
A.
 
Riefer
,
S.
 
Sanna
,
A.
 
Schindlmayr
, and
W. G.
 
Schmidt
,
Phys. Rev. B
 
87
,
195208
(
2013
).
https://doi.org/10.1103/PhysRevB.87.195208
Google Scholar
Crossref
Search ADS
 
7.
D. M.
 
Smyth
,
Prog. Solid State Chem.
 
15
,
145
(
1984
).
https://doi.org/10.1016/0079-6786(84)90001-3
Google Scholar
Crossref
Search ADS
 
8.
S. C.
 
Abrahams
 and
P.
 
Marsh
,
Acta Crystallogr. Sect. B
 
42
,
61
(
1986
).
https://doi.org/10.1107/S0108768186098567
Google Scholar
Crossref
Search ADS
 
9.
H.
 
Donnerberg
,
S. M.
 
Tomlinson
,
C. R. A.
 
Catlow
, and
O. F.
 
Schirmer
,
Phys. Rev. B
 
40
,
11909
(
1989
).
https://doi.org/10.1103/PhysRevB.40.11909
Google Scholar
Crossref
Search ADS
 
10.
F. P.
 
Safaryan
,
R. S.
 
Feigelson
, and
A. M.
 
Petrosyan
,
J. Appl. Phys.
 
85
,
8079
(
1999
).
https://doi.org/10.1063/1.370645
Google Scholar
Crossref
Search ADS
 
11.
N.
 
Iyi
,
K.
 
Kitamura
,
F.
 
Izumi
,
J. K.
 
Yamamoto
,
T.
 
Hayashi
,
H.
 
Asano
, and
S.
 
Kimura
,
J. Solid State Chem.
 
101
,
340
(
1992
).
https://doi.org/10.1016/0022-4596(92)90189-3
Google Scholar
Crossref
Search ADS
 
12.
A. P.
 
Wilkinson
,
A. K.
 
Cheetham
, and
R. H.
 
Jarman
,
J. Appl. Phys.
 
74
,
3080
(
1993
).
https://doi.org/10.1063/1.354572
Google Scholar
Crossref
Search ADS
 
13.
H.
 
Nahm
 and
C.
 
Park
,
Phys. Rev. B
 
78
,
184108
(
2008
).
https://doi.org/10.1103/PhysRevB.78.184108
Google Scholar
Crossref
Search ADS
 
14.
O. F.
 
Schirmer
,
M.
 
Imlau
,
C.
 
Merschjann
, and
B.
 
Schoke
,
J. Phys.: Condens. Matter
 
21
,
123201
(
2009
).
https://doi.org/10.1088/0953-8984/21/12/123201
Google Scholar
Crossref
Search ADS
PubMed
 
15.
H.
 
Donnerberg
,
S. M.
 
Tomlinson
,
C. R. A.
 
Catlow
, and
O. F.
 
Schirmer
,
Phys. Rev. B
 
44
,
4877
(
1991
).
https://doi.org/10.1103/PhysRevB.44.4877
Google Scholar
Crossref
Search ADS
 
16.
H.
 
Xu
,
D.
 
Lee
,
J.
 
He
,
S.
 
Sinnott
,
V.
 
Gopalan
,
V.
 
Dierolf
, and
S.
 
Phillpot
,
Phys. Rev. B
 
78
,
174103
(
2008
).
https://doi.org/10.1103/PhysRevB.78.174103
Google Scholar
Crossref
Search ADS
 
17.
Q. K.
 
Li
,
B.
 
Wang
,
C. H.
 
Woo
,
H.
 
Wang
, and
R.
 
Wang
,
J. Phys. Chem. Solid
 
68
,
1336
(
2007
).
https://doi.org/10.1016/j.jpcs.2007.02.035
Google Scholar
Crossref
Search ADS
 
18.
Y. L.
 
Li
,
W. G.
 
Schmidt
, and
S.
 
Sanna
,
Phys. Rev. B
 
89
,
094111
(
2014
).
https://doi.org/10.1103/PhysRevB.89.094111
Google Scholar
Crossref
Search ADS
 
19.
M.
 
Leslie
 and
M. J.
 
Gillan
,
J. Phys. C: Solid State Phys.
 
18
,
973
(
1985
).
https://doi.org/10.1088/0022-3719/18/5/005
Google Scholar
Crossref
Search ADS
 
20.
G.
 
Makov
 and
M. C.
 
Payne
,
Phys. Rev. B
 
51
,
4014
(
1995
).
https://doi.org/10.1103/PhysRevB.51.4014
Google Scholar
Crossref
Search ADS
 
21.
S.
 
Lany
 and
A.
 
Zunger
,
Phys. Rev. B
 
78
,
235104
(
2008
).
https://doi.org/10.1103/PhysRevB.78.235104
Google Scholar
Crossref
Search ADS
 
22.
C.
 
Freysoldt
,
C. G.
 
Neugebauer
, and
J.
 
Van de Walle
,
Phys. Rev. Lett.
 
102
,
016402
(
2009
).
https://doi.org/10.1103/PhysRevLett.102.016402
Google Scholar
Crossref
Search ADS
PubMed
 
23.
H. P.
 
Komsa
,
T. T.
 
Rantala
, and
A.
 
Pasquarello
,
Phys. Rev. B
 
86
,
045112
(
2012
).
https://doi.org/10.1103/PhysRevB.86.045112
Google Scholar
Crossref
Search ADS
 
24.
P. A.
 
Schultz
,
Phys. Rev. Lett.
 
584
,
1942
(
2000
).
https://doi.org/10.1103/PhysRevLett.84.1942
Google Scholar
Crossref
Search ADS
 
25.
G.
 
Kresse
 and
J.
 
Furthmuller
,
Comput. Mater. Sci.
 
6
,
15
(
1996
).
https://doi.org/10.1016/0927-0256(96)00008-0
Google Scholar
Crossref
Search ADS
 
26.
G.
 
Kresse
 and
J.
 
Furthmuller
,
Phys. Rev. B
 
54
,
11169
(
1996
).
https://doi.org/10.1103/PhysRevB.54.11169
Google Scholar
Crossref
Search ADS
 
27.
G.
 
Kresse
 and
D.
 
Joubert
,
Phys. Rev. B
 
59
,
1758
(
1999
).
https://doi.org/10.1103/PhysRevB.59.1758
Google Scholar
Crossref
Search ADS
 
28.
H. J.
 
Monkhorst
 and
J. D.
 
Pack
,
Phys. Rev. B
 
13
,
5188
(
1976
).
https://doi.org/10.1103/PhysRevB.13.5188
Google Scholar
Crossref
Search ADS
 
29.
J.
 
Heyd
,
G. E.
 
Scuseria
, and
M.
 
Ernzerhof
,
J. Chem. Phys.
 
118
,
8207
(
2003
).
https://doi.org/10.1063/1.1564060
Google Scholar
Crossref
Search ADS
 
30.
A. V.
 
Krukau
,
A. F.
 
Vydrov
,
O. A.
 
Izmaylov
, and
G. E.
 
Scuseria
,
J. Chem. Phys.
 
125
,
224106
(
2006
).
https://doi.org/10.1063/1.2404663
Google Scholar
Crossref
Search ADS
PubMed
 
31.
C.
 
Thierfelder
,
S.
 
Sanna
,
A.
 
Schindlmayr
, and
W. G.
 
Schmidt
,
Phys. Status Solidi C
 
7
,
362
(
2010
).
https://doi.org/10.1002/pssc.200982473
Google Scholar
Crossref
Search ADS
 
32.
G. C.
 
Van de Walle
 and
J.
 
Neugebauer
,
J. Appl. Phys.
 
95
,
3851
(
2004
).
https://doi.org/10.1063/1.1682673
Google Scholar
Crossref
Search ADS
 
33.
U.
 
Gerstmann
,
P.
 
Deák
,
R.
 
Rurali
,
B.
 
Aradi
,
T.
 
Frauenheim
, and
H.
 
Overhof
, in
Proceedings of the 22nd International Conference on Defects in Semiconductors
, Aarhus, 2002 [
Physica B
 
340–342
,
190
(
2003
)].
https://doi.org/10.1016/j.physb.2003.09.111
Crossref
Search ADS
 
34.
F.
 
Gallino
,
G.
 
Pacchioni
, and
C.
 
Di Valentin
,
J. Chem. Phys.
 
133
,
144512
(
2010
).
https://doi.org/10.1063/1.3491271
Google Scholar
Crossref
Search ADS
PubMed
 
35.
A.
 
Chakrabarty
 and
C. H.
 
Patterson
,
J. Chem. Phys.
 
137
,
054709
(
2012
).
https://doi.org/10.1063/1.4739316
Google Scholar
Crossref
Search ADS
PubMed
 
36.
J. F.
 
Janak
,
Phys. Rev. B
 
18
,
7165
(
1978
).
https://doi.org/10.1103/PhysRevB.18.7165
Google Scholar
Crossref
Search ADS
 
37.
S.
 
Sanna
,
T.
 
Frauenheim
, and
U.
 
Gerstmann
,
Phys. Rev. B
 
78
,
085201
(
2008
).
https://doi.org/10.1103/PhysRevB.78.085201
Google Scholar
Crossref
Search ADS
 
38.
C.
 
Goransson
,
W.
 
Olovsson
, and
I. A.
 
Abrikosov
,
Phys. Rev. B
 
72
,
134203
(
2005
).
https://doi.org/10.1103/PhysRevB.72.134203
Google Scholar
Crossref
Search ADS
 
39.
U.
 
Gerstmann
,
E.
 
Rauls
,
H.
 
Overhof
, and
T.
 
Frauenheim
,
Phys. Rev. B
 
65
,
195201
(
2002
).
https://doi.org/10.1103/PhysRevB.65.195201
Google Scholar
Crossref
Search ADS
 
40.
O. F.
 
Schirmer
,
H.-J.
 
Reyher
, and
M.
 
Wöhlecke
,
Insulating Materials for Optoelectronics – New Developments
(
World Scientific
,
Singapore
,
1995
).
Google Scholar
 
41.
J.
 
Koppitz
,
O. F.
 
Schirmer
, and
A. I.
 
Kuznetsov
,
Europhys. Lett.
 
4
,
1055
(
1987
).
https://doi.org/10.1209/0295-5075/4/9/017
Google Scholar
Crossref
Search ADS
 
42.
A.
 
Savage
,
J. Appl. Phys.
 
37
,
3071
(
1966
).
https://doi.org/10.1063/1.1703164
Google Scholar
Crossref
Search ADS
 
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