Physica Scripta,
Journal Year:
2024,
Volume and Issue:
100(1), P. 015959 - 015959
Published: Dec. 16, 2024
Abstract
This
study
examines
the
structural,
electrical,
optical,
and
mechanical
effects
of
hydrostatic
pressure
on
cubic
I-II-halide
perovskite
RbSrI
3
.
The
exchange–correlation
term
Khon-Sham
equation
is
expressed
using
PBE-GGA.
For
all
calculations,
QuantumESPRESSO
used.
PBE-GGA
pseudopotentials
have
been
employed
for
ion-valence
interaction.
Under
pressure,
lattice
parameter
a
dropped
from
6.34
Å.
structure
thermodynamically
stable
since
formation
energy
Ef
negative
lowers
as
negativity
falls
until
31
GPa,
when
it
becomes
positive.
material
depicts
transition
an
indirect
band
gap
at
ambient
to
a
direct
that
accelerates
electron
valence-to-conduction
transition.
rises
7
then
1.49
eV
50
GPa.
PDOS
explains
states
contribute
creating
VBM
CBM
changes
in
overlapping
status
value
which
leads
such
behavior
electronic
nature.
Optical
properties
show
stronger
response
GPa
with
ε1(ω
stretchy="false">)
2
exhibiting
similar
maximum
nearly
10.
However,
peaks
visible
light
zone,
while
ultraviolet
zone.
means
absorbs
retains
radiation
its
optimal
level.
Mechanical
elastic
parameters
were
determined
finite
strain
theory.
Born
stability
confirms
C11
,
44−12+
positive
values
remain
increases.
Elastic
moduli
bulk
modulus
(
B
),
shear
G
Young’s
)
indicate
moderate
hardness
resistance
pressure.
Additionally,
Poisson’s
ratio
υ
Pugh’s
ratio,
Cauchy
σ
ductility
they
align
boundary
υ
(0.2959
>
0.26),
(0.92)
(positive),
/
(2.23
1.75)
(at
pressure).
Increased
enhances
ductility.
Scientific Reports,
Journal Year:
2025,
Volume and Issue:
15(1)
Published: March 18, 2025
Strontium
Zirconate
(SrZrO₃)
is
a
well-known
perovskite-type
material
that
has
generated
significant
interest
in
materials
research
due
to
its
unique
structural
and
functional
features.
In
addition,
it
appeared
as
potential
photocatalyst
the
realm
of
environmental
remediation
energy
conversion.
The
electronic
structure
geometry
SrZrO3
crystal
were
computed
employing
five
functionals
GGA,
including
GGA
with
PBE,
RPBE,
PW91,
WC,
PBEsol,
well
DFT
+
U
using
by
computational
approaches.
Next,
improve
photocatalytic
activity
reduced
band
gap,
doping
4%,
8%,
12%
Ge
atoms
substituting
Zr
empirical
formula:
SrZr0.96Ge0.04O3,
SrZr0.92Ge0.08O3
SrZr0.88Ge0.12O3,
respectively.
Secondly,
PBE
method
conveyed
almost
overlapping
gap
(3.72
eV)
experimental
value
at
3.72
eV
for
standard,
crystal.
As
result,
was
used
calculation
density
state
(DOS),
partial
(PDOS),
optical
properties.
At
last,
absorption
ability
regarding
their
against
methylene
blue
(MB)
dye
assessed
calculated.
First
all,
gaps
most
accurate
are
3.72,
2.43,
2.18,
1.20
SrZrO3,
having
sharp
peak
all
crystals
valence
(VB),
they
considered
p-type
semiconductor
materials,
creating
holes
VB
thereby
enabling
more
hydroxyl
free
radical
photocatalysis.
Doping
showed
no
effect
on
absorbance
photon
energies
greater
than
4.0
eV,
but
can
have
an
lower
energies,
which
supportive
or
structure.
case
absorption,
SrZr0.88Ge0.12O3
illustrates
highest
MB
dye,
larger
surface
energy.
