We report theoretical
calculations of the static ground-state structures
and pressure-induced phase transformations of four cerium hydrides:
CeH, CeH
2
, CeH
2.5
, and CeH
3
. Under
pressure, the experimental CaF
2
-type structure of CeH
2
is likely to disproportionate to face-centered cubic (fcc)
Ce and a cubic
Pm
3̅
n
(β-UH
3
type) structure of CeH
3
above 6 GPa. At further
increasing pressures, fcc Ce will transform to a tetragonal
I
4/
mmm
structure above 12 GPa, while CeH
3
moves through the following sequence of phases:
Pm
3
®n
(β-UH
3
type) →
Pm
3̅
n
(A15 type) →
R
3
®m
; the corresponding transition
pressures are calculated to be 10 and 70 GPa, respectively. The tetragonal
I
4
1
/
amd
structure of CeH
2.5
has the similar decomposition as that of CeH
2
. Finding this previously unreported pressure-induced decomposition
of CeH
2
will pave the way for investigations on the nature
of hydrogen–metal interactions.