The NaCl-type La monopnictides are proper reference materials for the study of strongly correlated rare-earth pnictides. Yet, despite the simple crystal structure of this system, traditional density functional theory (DFT) calculations have dramatic failures in describing their electronic properties: DFT severely underestimates the band gaps and thus predicts incorrect transport characters of them. Here, we perform a corrected DFT calculation to rectify this failure. Our results show that LaN, LaP, and LaAs are semiconductor with band gaps of 0.82, 0.25, and 0.12 eV, respectively, and LaSb is semimetallic with an overlap of conduction and valence bands approximately 0.28 eV, in agreement with the available experiments. Additionally, under high-pressure, we find that LaN displays a new sequence of phase-transition, B1 → anti-B10 → B2, which is different from the previous theoretical predictions but consistent with the recent experiment.

1.
F.
Natali
,
B. J.
Ruck
,
N. O. V.
Plank
,
H. J.
Trodahl
,
S.
Granville
,
C.
Meyer
, and
W. R. L.
Lambrecht
,
Prog. Mater. Sci.
58
,
1316
(
2013
).
2.
A. G.
Petukhov
,
W. R. L.
Lambrecht
, and
B.
Segall
,
Phys. Rev. B
53
,
4324
(
1996
).
3.
V.
Kanchana
,
G.
Vaitheeswaran
,
X. X.
Zhang
,
Y. M.
Ma
,
A.
Svane
, and
O.
Eriksson
,
Phys. Rev. B
84
,
205135
(
2011
).
4.
P.
Wachter
,
E.
Kaldis
, and
R.
Hauger
,
Phys. Rev. Lett.
40
,
1404
(
1978
).
5.
L.
Petit
,
R.
Tyer
,
Z.
Szotek
,
W. M.
Temmerman
, and
A.
Svane
,
New J. Phys.
12
,
113041
(
2010
).
6.
K.
Senapati
,
M. G.
Blamire
, and
Z. H.
Barber
,
Nat. Mater.
10
,
849
(
2011
).
7.
R.
Vidyasagar
,
S.
Kitayama
,
H.
Yoshitomi
,
T.
Kita
,
T.
Sakurai
, and
H.
Ohta
,
Appl. Phys. Lett.
100
,
232410
(
2012
).
8.
A.
Hasegawa
,
J. Phys. C: Solid State Phys.
13
,
6147
(
1980
).
9.
M. R.
Norman
,
H. J. F.
Jansen
,
D. D.
Koelling
, and
A. J.
Freeman
,
Solid State Commun.
52
,
739
(
1984
).
10.
G.
Gökoglu
and
A.
Erkişi
,
Solid State Commun.
147
,
221
(
2008
);
11.
Y.
Ciftci
,
K.
Çolakoglu
,
E.
Deligoz
, and
H.
Ozisik
,
Mater. Chem. Phys.
108
,
120
(
2008
).
12.
S. D.
Gupta
,
S. K.
Gupta
, and
P. K.
Jha
,
Comput. Mater. Sci.
49
,
910
(
2010
).
13.
E.
Deligöz
,
K.
Çolakoglu
,
Y. Ö.
Çiftç
, and
H.
Özisik
,
J. Phys.: Condens. Matter.
19
,
436204
(
2007
).
14.
P. J.
Hay
,
R. L.
Martin
,
J.
Uddin
, and
G. E.
Scuseria
,
J. Chem. Phys.
125
,
034712
(
2006
).
15.
J.
Heyd
,
J. E.
Peralta
,
G. E.
Scuseria
, and
R. L.
Martin
,
J. Chem. Phys.
123
,
174101
(
2005
).
16.
J. L. F. D.
Silva
,
M. V.
Ganduglia-Pirovano
,
J.
Sauer
,
V.
Bayer
, and
G.
Kresse
,
Phys. Rev. B
75
,
045121
(
2007
).
17.
P. G.
Moses
,
M.
Miao
,
Q.
Yan
, and
C. G
Van de Walle
,
J. Chem. Phys.
134
,
084703
(
2011
).
18.
R.
Gillen
,
S. J.
Clark
, and
J.
Robertson
,
Phys. Rev. B
87
,
125116
(
2013
).
19.
Y.
Zhao
and
D. G.
Truhlar
,
J. Chem. Phys.
130
,
074103
(
2009
).
20.
Z.
Charifi
,
A. H.
Reshak
, and
H.
Baaziz
,
Solid State Commun.
148
,
139
(
2008
).
21.
M.
Shoaib
,
G.
Murtaza
,
R.
Khenata
,
M.
Farooq
, and
R.
Ali
,
Comput. Mater. Sci.
79
,
239
(
2013
).
22.
P.
Larson
,
W. R. L.
Lambrecht
,
A.
Chantis
, and
M.
Schilfgaarde
,
Phys. Rev. B
75
,
045114
(
2007
).
23.
C.
Stampfl
,
W.
Mannstadt
,
R.
Asahi
, and
A. J.
Freeman
,
Phys. Rev. B
63
,
155106
(
2001
).
24.
T.
Adachi
,
I.
Shirotani
,
J.
Hayashi
, and
O.
Shimomura
,
Phys. Lett. A
250
,
389
(
1998
).
25.
I.
Shirotani
,
K.
Yamanashi
,
J.
Hayashi
,
N.
Ishimatsu
,
O.
Shimomura
, and
T.
Kikegawa
,
Solid State Commun.
127
,
573
(
2003
).
26.
J. M.
Leger
,
D.
Ravot
, and
J.
Rossat-Mignod
,
J. Phys. C: Solid State Phys.
17
,
4935
(
1984
).
27.
G.
Pagare
,
S. P.
Sanyal
, and
P. K.
Jha
,
J. Alloys Compd.
398
,
16
(
2005
).
28.
G.
Vaitheeswaran
,
V.
Kanchana
, and
M.
Rajagopalan
,
J. Alloys Compd.
336
,
46
(
2002
).
29.
S. B.
Schneider
,
D.
Baumann
,
A.
Salamat
, and
W.
Schnick
,
J. Appl. Phys.
111
,
093503
(
2012
).
30.
M.
Zhang
,
H.
Yan
,
Q.
Wei
, and
H.
Wang
,
Appl. Phys. Lett.
102
,
231901
(
2013
).
31.
H.
Cynn
,
M.
Lipp
,
W.
Evans
, and
Y.
Ohishi
,
J. Phys.: Conf. Ser.
215
,
012010
(
2010
).
32.
J.
Heyd
,
G. E.
Scuseria
, and
M.
Ernzerhof
,
J. Chem. Phys.
124
,
219906
(
2006
).
33.
A. V.
Krukau
,
O. A.
Vydrov
,
A. F.
Izmaylov
, and
G. E.
Scuseria
,
J. Chem. Phys.
125
,
224106
(
2006
).
34.
E. N.
Brothers
,
A. F.
Izmaylov
,
J. O.
Normand
,
V.
Barone
, and
G. E.
Scuseria
,
J. Chem. Phys.
129
,
011102
(
2008
).
35.
D. O.
Scanlon
,
A. B.
Kehoe
,
G. W.
Watson
,
M. O.
Jones
,
W. I. F.
David
,
D. J.
Payne
,
R. G.
Egdell
,
P. P.
Edwards
, and
A.
Walsh
,
Phys. Rev. Lett.
107
,
246402
(
2011
).
36.
B. G.
Janesko
,
T. M.
Henderson
, and
G. E.
Scuseria
,
Phys. Chem. Chem. Phys.
11
,
443
(
2009
).
37.
D. O.
Scanlon
,
B. J.
Morgan
,
G. W.
Watson
, and
A.
Walsh
,
Phys. Rev. Lett.
103
,
096405
(
2009
).
38.
A.
Biller
,
I.
Tamblyn
,
J. B.
Neaton
, and
L.
Kronik
,
J. Chem. Phys.
135
,
164706
(
2011
).
39.
J. E.
Moussa
,
P. A.
Schultz
, and
J. R.
Chelikowsky
,
J. Chem. Phys.
136
,
204117
(
2012
).
40.
T. M.
Henderson
,
J.
Paier
, and
G. E.
Scuseria
,
Phys. Status Solidi B
248
,
767
(
2011
).
41.
G.
Kresse
and
J.
Hafner
,
Phys. Rev. B
47
,
558
(
1993
).
42.
G.
Kresse
and
J.
Furthmüller
,
Phys. Rev. B
54
,
11169
(
1996
).
43.
R. W. G.
Wyckoff
,
Crystal Structures
(
Wiley
,
NewYork
,
1963
), Vol.
2
, p.
86
.
44.
I. N.
Frantsevich
,
F. F.
Voronov
, and
S. A.
Bokuta
, in
Elastic Constants and Elastic Moduli of Metals and Insulators Handbook
, edited by
I. N.
Frantsevich
(
Naukova Dumka
,
Kiev
,
1983
). pp.
60
180
.
45.
G. V.
Samsonov
,
M. N.
Abdusalyamova
,
Kh.
Shokirov
, and
S. A.
Pryakhina
,
Inorg. Mater.
10
,
1951
(
1974
).
46.
F.
Hulliger
, in
Handbook on the Physics and Chemistry of Rare Earths
, edited by
K. A.
Gschneider
, Jr.
and
L.
Eyring
(
North-Holland Physics Publishing
,
New York
,
1979
), Vol.
4
, p.
153
.
47.
H.
Kumigashira
,
H.-D.
Kim
,
T.
Ito
,
A.
Ashihara
,
T.
Takahashi
,
T.
Suzuki
,
M.
Nishimura
,
O.
Sakai
,
Y.
Kaneta
, and
H.
Harima
,
Phys. Rev. B
58
,
7675
(
1998
).
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