Si-doped cubic boron nitride (c-BN) is synthesized at high pressure and high temperature, and the local environment of Si is investigated using X-ray absorption near edge structure (XANES) and first-principles calculations. Si-K XANES indicates that Si in c-BN is surrounded by four nitrogen atoms. According to first-principles calculations, the model for substitutional Si at the B site well reproduces experimental Si-K XANES, and it is energetically more favorable than substitutional Si at the N site. Both the present experimental and theoretical results indicate that Si in c-BN prefers the B site to the N site.

1.
R. H.
Wentorf
, Jr.
,
J. Chem. Phys.
34
,
809
812
(
1961
).
2.
R. H.
Wentorf
, Jr.
,
J. Chem. Phys.
36
,
1990
1991
(
1962
).
3.
T.
Taniguchi
,
T.
Teraji
,
S.
Koizumi
,
K.
Watanabe
, and
S.
Yamaoka
,
Jpn. J. Appl. Phys., Part 2
41
,
L109
L111
(
2002
).
4.
O.
Mishima
,
J.
Tanaka
,
S.
Yamaoka
, and
O.
Fukunaga
,
Science
238
,
181
183
(
1987
).
5.
E. M.
Shishonok
,
A. R.
Philipp
,
N. A.
Shishonok
, and
N. G.
Anichenko
,
Phys. Status Solidi B
242
,
1700
1704
(
2005
).
6.
A.
Nakayama
,
T.
Taniguchi
,
Y.
Kubota
,
K.
Watanave
, and
S.
Hishita
,
Appl. Phys. Lett.
87
,
211913
(
2005
).
7.
E. M.
Shishonok
,
S. V.
Leonchik
,
J. W.
Steeds
, and
D.
Wolverson
,
Diamond Relat. Mater.
16
,
1602
1607
(
2007
).
8.
E. M.
Shishonok
,
L.
Trinkler
,
S. V.
Leonchik
, and
B.
Berzinya
,
J. Appl. Spectrosc.
75
,
567
575
(
2008
).
9.
V. A.
Gubanov
,
Z. W.
Lu
,
B. M.
Klein
, and
C. Y.
Fong
,
Phys. Rev. B
53
,
4377
(
1996
).
10.
P.
Piquini
,
R.
Mota
,
T. M.
Schmidt
, and
A.
Fazzio
,
Phys. Rev. B
56
,
3556
(
1997
).
11.
J. L. P.
Castineira
,
J. R.
Leite
,
L. M. R.
Scolfaro
,
R.
Enderlein
,
J. L. A.
Alves
, and
H. W.
Leite Alves
,
Mater. Sci. Eng., B
51
,
53
57
(
1998
).
12.
W.
Orellana
and
H.
Chacham
,
Appl. Phys. Lett.
74
,
2984
(
1999
).
13.
W.
Orellana
and
H.
Chacham
,
Phys. Rev. B
63
,
125205
(
2001
).
14.
F.
Tian
,
Z.
Liu
,
Y.
Ma
,
T.
Cui
,
B.
Liu
, and
G.
Zou
,
Solid State Commun.
143
,
532
536
(
2007
).
15.
I. A.
Howard
,
Solid State Commun.
99
,
697
700
(
1996
).
16.
V. A.
Gubanov
,
E. A.
Pentaleri
,
C. Y.
Fong
, and
B. M.
Klein
,
Phys. Rev. B
56
,
13077
(
1997
).
17.
J. L. P.
Castineira
,
J. R.
Leite
,
J. L. F.
da Silva
,
L. M. R.
Scolfaro
,
J. L. A.
Alves
, and
H. W. L.
Alves
,
Phys. Status Solidi B
210
,
401
(
1998
).
18.
L. E.
Ramos
,
J.
Furthmüller
,
L. M. R.
Scolfaro
,
J. R.
Leite
, and
F.
Bechstedt
,
Phys. Rev. B
66
,
075209
(
2002
).
19.
B.
Szûcs
,
A.
Gali
,
Z.
Hajnal
,
P.
Deák
, and
C. G.
Van de Walle
,
Phys. Rev. B
68
,
085202
(
2003
).
20.
J. E.
Lowther
and
I. J.
Sigalas
,
Diamond Relat. Mater.
15
,
67
70
(
2006
).
21.
F.
Tian
,
Y.
Liu
,
Y.
Ma
,
T.
Cui
,
B.
Liu
, and
G.
Zou
,
Diamond Relat. Mater.
17
,
2025
2028
(
2008
).
22.
F.
Oba
,
A.
Togo
,
I.
Tanaka
,
K.
Watanabe
, and
T.
Taniguchi
,
Phys. Rev. B
81
,
075125
(
2010
).
23.
R.
Ishikawa
,
N.
Shibata
,
F.
Oba
,
T.
Taniguchi
,
S. D.
Findlay
,
I.
Tanaka
, and
Y.
Ikuhara
,
Phys. Rev. Lett.
110
,
065504
(
2013
).
24.
I.
Tanaka
,
T.
Mizoguchi
, and
T.
Yamamoto
,
J. Am. Ceram. Soc.
88
,
2013
2029
(
2005
).
25.
I.
Tanaka
,
T.
Mizoguchi
,
M.
Matsui
,
S.
Yoshioka
,
H.
Adachi
,
T.
Yamamoto
,
T.
Okajima
,
M.
Umesaki
,
W. Y.
Ching
,
Y.
Inoue
,
M.
Mizuno
,
H.
Araki
, and
Y.
Shirai
,
Nature Mater.
2
,
541
545
(
2003
).
26.
M.
Ohkubo
,
S.
Shiki
,
M.
Ukibe
,
N.
Matsubayashi
,
Y.
Kitajima
, and
S.
Nagamachi
,
Sci. Rep.
2
,
831
(
2012
).
27.
D. W.
He
,
M.
Akaishi
, and
T.
Tanaka
,
Diamond Relat. Mater.
10
,
1465
1469
(
2001
).
28.
T.
Taniguchi
and
S.
Yamaoka
,
J. Cryst. Growth
222
,
549
557
(
2001
).
29.
T.
Taniguchi
,
M.
Akaishi
, and
S.
Yamaoka
,
J. Mater. Res.
14
,
162
169
(
1999
).
30.
P. E.
Blöchl
,
Phys. Rev. B
50
,
17953
(
1994
).
31.
G.
Kresse
and
J.
Furthmüller
,
Phys. Rev. B
54
,
11169
(
1996
).
32.
G.
Kresse
and
D.
Joubert
,
Phys. Rev. B
59
,
1758
(
1999
).
33.
J. P.
Perdew
,
K.
Burke
, and
M.
Ernzerhof
,
Phys. Rev. Lett.
77
,
3865
(
1996
).
34.
H. J.
Monkhorst
and
J. D.
Pack
,
Phys. Rev. B
13
,
5188
(
1976
).
35.
K.
Eichhorn
,
A.
Kirfel
,
J.
Grochowski
, and
P.
Serda
,
Acta Crystallogr. B
47
,
843
848
(
1991
).
36.
F.
Oba
,
M.
Choi
,
A.
Togo
, and
I.
Tanaka
,
Sci. Technol. Adv. Mater.
12
,
034302
(
2011
).
37.
S.
Lany
and
A.
Zunger
,
Modell. Simul. Mater. Sci. Eng.
17
,
084002
(
2009
).
38.
H.-P.
Komsa
,
T. T.
Rantala
, and
A.
Pasquarello
,
Phys. Rev. B
86
,
045112
(
2012
).
39.
P.
Blaha
,
K.
Schwarz
,
G.
Madsen
,
D.
Kvasicka
, and
J.
Luitz
,
WIEN2k, An Augmented Plane Wave Local Orbitals Program for Calculating Crystal Properties
(
Karlheinz Schwarz, Techn. Universitat Wien
,
Austria
,
2001
).
40.
M. O.
Krause
and
J. H.
Oliver
,
J. Phys. Chem. Ref. Data
8
,
329
(
1979
).
41.
O.
Mishima
and
K.
Era
,
in Electric Refractory Materials
, edited by
Y.
Kumashiro
(
Marcel Dekker, Inc.
,
New York
,
2000
), p.
495
.
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