We carried out Heyd-Scuseria-Ernzerhof hybrid density functional theory plane wave supercell calculations in wurtzite aluminum nitride in order to characterize the geometry, formation energies, transition levels, and hyperfine tensors of the nitrogen split interstitial defect. The calculated hyperfine tensors may provide useful fingerprint of this defect for electron paramagnetic resonance measurement.

1.
C. G.
Van de Walle
and
J.
Neugebauer
,
J. Appl. Phys.
95
,
3851
(
2004
).
2.
S.
Nakamura
,
Solid State Commun.
102
,
237
(
1997
).
3.
Y.
Taniyasu
,
M.
Kasu
, and
T.
Makimoto
,
Nature
441
,
325
(
2006
).
4.
K. H.
Chow
,
G. D.
Watkins
,
A.
Usui
, and
M.
Mizuta
,
Phys. Rev. Lett.
85
,
2761
(
2000
).
5.
K.
Saarinen
,
T.
Suski
,
I.
Grzegory
, and
D. C.
Look
,
Phys. Rev. B
64
,
233201
(
2001
).
6.
H. J.
von Bardeleben
,
J. L.
Cantin
,
U.
Gerstmann
,
A.
Scholle
,
S.
Greulich-Weber
,
E.
Rauls
,
M.
Landmann
,
W. G.
Schmidt
,
A.
Gentils
,
J.
Botsoa
, and
M. F.
Barthe
,
Phys. Rev. Lett.
109
,
206402
(
2012
).
7.
Q.
Guo
and
A.
Yoshida
,
Jpn. J. Appl. Phys. Part 1
33
,
2453
(
1994
).
8.
J.
Li
,
K. B.
Nam
,
M. L.
Nakarmi
,
J. Y.
Lin
,
H. X.
Jiang
,
P.
Carrier
, and
S.-H.
Wei
,
Appl. Phys. Lett.
83
,
5163
(
2003
).
9.
L. I.
Berger
,
Semiconductor Materials
(
CRC Press
,
1996
).
10.
G.
Kresse
and
J.
Hafner
,
Phys. Rev. B
49
,
14251
(
1994
).
11.
G.
Kresse
and
J.
Furthmüller
,
Phys. Rev. B
54
,
11169
(
1996
).
12.
P. E.
Blöchl
,
Phys. Rev. B
50
,
17953
(
1994
).
13.
G.
Kresse
and
D.
Joubert
,
Phys. Rev. B
59
,
1758
(
1999
).
14.
J.
Heyd
,
G. E.
Scuseria
, and
M.
Ernzerhof
,
J. Chem. Phys.
118
,
8207
(
2003
).
15.
K.
Szász
,
T.
Hornos
,
M.
Marsman
, and
A.
Gali
,
Phys. Rev. B
88
,
075202
(
2013
).
16.
V.
Ivády
,
R.
Armiento
,
K.
Szász
,
E.
Janzén
,
A.
Gali
, and
I. A.
Abrikosov
,
Phys. Rev. B
90
,
035146
(
2014
).
17.
C.
Freysoldt
,
J.
Neugebauer
, and
C. G.
Van de Walle
,
Phys. Rev. Lett.
102
,
016402
(
2009
).
18.
C.
Freysoldt
,
J.
Neugebauer
, and
C. G.
van de Walle
,
Phys. Status Solidi B
248
,
1067
(
2011
).
19.
J.
D'Ans
,
E.
Lax
 et al,
Taschenbuch für Chemiker und Physiker
(
Springer-Verlag
,
Berlin
,
1967
).
20.
J. H.
Edgar
,
Properties of Group III Nitrides
(
INSPEC
,
London
,
1994
).
21.
S.
Limpijumnong
and
C. G.
Van de Walle
,
Phys. Rev. B
69
,
035207
(
2004
).
22.
C.
Stampfl
and
C. G.
Van de Walle
,
Phys. Rev. B
65
,
155212
(
2002
).
23.
W.
Humphrey
,
A.
Dalke
, and
K.
Schulten
,
J. Mol. Graph.
14
,
33
(
1996
).
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