A systematic structure search in the Ce-H system under pressure reveals novel stable phases with intriguing electronic properties. Several cerium hydrides, CeH4, CeH9, and CeH10, were found to be dynamically stable. Electron-phonon calculations coupled to Bardeen-Cooper-Schrieffer arguments indicate that they might be high-Tc superconductors. In particular, the maximum Tc values for F4¯3m-CeH9 and Fm3¯m-CeH10 are 142 K and 168 K at 94 GPa. These findings may pave the way for achieving room temperature superconductors in dense hydrogen-rich compounds.

1.
J.
Bardeen
,
L. N.
Cooper
, and
J. R.
Schrieffer
,
Phys. Rev.
108
,
1175
(
1957
).
2.
E.
Wigner
and
H. B.
Huntington
,
J. Chem. Phys.
3
,
764
(
1935
).
3.
N. W.
Ashcroft
,
Phys. Rev. Lett.
21
,
1748
(
1968
).
4.
P.
Dalladay-Simpson
,
R. T.
Howie
, and
E.
Gregoryanz
,
Nature
529
,
63
(
2016
).
5.
L.
Zhang
,
Y.
Niu
,
Q.
Li
,
T.
Cui
,
Y.
Wang
,
Y.
Ma
,
Z.
He
, and
G.
Zou
,
Solid State Commun.
141
,
610
614
(
2007
).
6.
R. P.
Dias
and
I. F.
Silvera
,
Science
355
,
715
(
2017
).
7.
T.
Ishikawa
,
A.
Nakanishi
,
K.
Shimizu
, and
T.
Oda
,
J. Phys. Soc. Jpn.
86
,
124711
(
2017
).
8.
X. D.
Liu
,
P.
Dalladay-Simpson
,
R. T.
Howie
,
B.
Li
, and
E.
Gregoryanz
,
Science
357
,
6353
(
2017
).
9.
D.
Duan
,
Y.
Liu
,
F.
Tian
,
D.
Li
,
X.
Huang
,
Z.
Zhao
,
H.
Yu
,
B.
Liu
,
W.
Tian
, and
T.
Cui
,
Sci. Rep.
4
,
6968
(
2014
).
10.
A. P.
Drozdov
,
M. I.
Eremets
,
I. A.
Troyan
,
V.
Ksenofontov
, and
S. I.
Shylin
,
Nature
525
,
73
(
2015
).
11.
S.
Qian
,
X.
Sheng
,
X.
Yan
,
Y.
Chen
, and
B.
Song
,
Phys. Rev. B
96
,
094513
(
2017
).
12.
F.
Peng
,
Y.
Sun
,
C. J.
Pickard
,
R. J.
Needs
,
Q.
Wu
, and
Y.
Ma
,
Phys. Rev. Lett.
119
,
107001
(
2017
).
13.
A. P.
Drozdov
,
V. S.
Minkov
,
S. P.
Besedin
,
P. P.
Kong
,
M. A.
Kuzovnikov
,
D. A.
Knyazev
, and
M. I.
Eremets
, preprint arXiv:1808.07039 (2018).
14.
N. P.
Salke
,
M. M. D.
Esfahani
,
Y.
Zhang
,
I. A.
Kruglov
,
J.
Zhou
,
Y.
Wang
,
E.
Greenberg
,
V. B.
Prakapenka
,
A. R.
Oganov
, and
J.-F.
Lin
,
Nature Communications
10
,
4453
(
2019
).
15.
A. R.
Oganov
and
C. W.
Glass
,
J. Chem. Phys.
124
,
244704
(
2006
).
16.
C. W.
Glass
,
A. R.
Oganov
, and
N.
Hansen
,
Comput. Phys. Commun.
175
,
713
(
2006
).
17.
A. O.
Lyakhov
,
A. R.
Oganov
,
H. T.
Stokes
, and
Q.
Zhu
,
Comput. Phys. Commun.
184
,
1172
(
2013
).
18.
P. V.
Bushlanov
,
V. A.
Blatov
, and
A. R.
Oganov
,
Comput. Phys. Commun.
236
,
1
7
(
2019
).
19.
Y.
Wang
,
J.
Lv
,
L.
Zhu
, and
Y.
Ma
,
Phys. Rev. B
82
,
094116
(
2010
).
20.
Y.
Wang
,
J.
Lv
,
L.
Zhu
, and
Y.
Ma
,
Comput. Phys. Commun.
183
,
2063
(
2012
).
21.
Y.
Wang
and
Y.
Ma
,
J. Chem. Phys.
140
,
040901
(
2014
).
22.
A.
Togo
and
I.
Tanaka
,
Scr. Mater.
108
,
1
5
(
2015
).
23.
X.
Gonze
and
C.
Lee
,
Phys. Rev. B
55
,
10355
(
1997
).
24.
P.
Giannozzi
,
S.
Baroni
,
N.
Bonini
,
M.
Calandra
,
R.
Car
,
C.
Cavazzoni
et al.,
J. Phys. Condens. Matter
21
,
395502
(
2009
).
25.
P. B.
Allen
and
R. C.
Dynes
,
Phys. Rev. B
12
,
905
(
1975
).
26.
W. L.
McMillan
,
Phys. Rev.
167
,
331
(
1968
).
27.
R. W. G.
Wyckoff
,
Cryst. Struct.
1
,
85
237
(
1963
).
28.
N. W.
Ashcroft
,
Phys. Rev. Lett.
92
,
187002
(
2004
).
29.
A. P.
Durajski
and
R.
Szczesniak
, preprint arXiv:1609.06079v1 (2016).
30.
A. P.
Durajski
,
Sci. Rep.
6
,
38570
(
2016
).

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