Scientific Reports,
Journal Year:
2025,
Volume and Issue:
15(1)
Published: Feb. 26, 2025
Abstract
In
this
theoretical
analysis,
the
pressure-dependent
structural,
electronic,
mechanical,
and
optoelectronic
properties
of
LiMCl
3
(M
=
Mg,
Be)
have
been
calculated
using
density
functional
theory
within
framework
GGA
PBE
hybrid
HSE06
functional.
At
ambient
pressure,
lattice
parameters
match
well
with
previously
reported
values,
validating
accuracy
study.
Geometry
optimization
reveals
that
under
increasing
hydrostatic
both
unit
cell
volume
decrease.
Additionally,
band
structure
exhibits
notable
phenomena
over
pressure
range
from
0
to
100
GPa.
For
LiMgCl
compound,
bandgap
decreases
an
indirect
4
eV
a
direct
2.563
eV.
Similarly,
LiBeCl
shows
2.388
0.096
The
optical
,
including
absorption
coefficient,
reflectivity,
refractive
index,
dielectric
function,
conductivity,
throughout
study
varying
conditions.
analysis
Be,
Mg)
enhance
thereby
rendering
these
materials
more
suitable
for
applications.
To
assess
stability
compounds,
elastic
constants
were
analyzed,
indicating
ductile
anisotropic
characteristics
different
These
investigated
are
use
in
devices
due
their
favorable
physical
circumstances.
ChemistrySelect,
Journal Year:
2024,
Volume and Issue:
9(22)
Published: June 9, 2024
Abstract
In
this
work,
we
explore
the
physical
properties
of
RbXH
3
(X=Cr,
Zr)
perovskite
hydrides
for
solid‐state
hydrogen
storage.
The
structural,
mechanical,
electronic,
optical,
and
storage
were
theoretically
investigated
using
density
functional
theory
CASTEP
software.
selected
candidates
fully
relaxed
optimized
in
cubic
phase
space
group
Pm‐3
m.
structural
stability
was
verified
by
means
thermodynamic,
dynamic
mechanical
stabilities.
Mechanical
analyses
based
on
Poisson's
ratio
(ν),
G/B
ratio,
Cauchy
pressure
show
that
RbCrH
RbZrH
exhibit
brittle
behavior
with
preference
ionic
bonding.
electronic
structures
unveil
half‐metallicity
compound
metallic‐like
.
Furthermore,
optical
calculations
also
conducted
to
gain
additional
insights
into
compounds.
gravimetric
(C
w
t
%
)
capacities
have
been
calculated
as
2.09
wt
1.64
,
respectively.
desorption
temperatures
obtained
545.11
K
548.15
Our
calculation
propose
hydride
potential
material
application.
Scientific Reports,
Journal Year:
2025,
Volume and Issue:
15(1)
Published: Feb. 26, 2025
Abstract
In
this
theoretical
analysis,
the
pressure-dependent
structural,
electronic,
mechanical,
and
optoelectronic
properties
of
LiMCl
3
(M
=
Mg,
Be)
have
been
calculated
using
density
functional
theory
within
framework
GGA
PBE
hybrid
HSE06
functional.
At
ambient
pressure,
lattice
parameters
match
well
with
previously
reported
values,
validating
accuracy
study.
Geometry
optimization
reveals
that
under
increasing
hydrostatic
both
unit
cell
volume
decrease.
Additionally,
band
structure
exhibits
notable
phenomena
over
pressure
range
from
0
to
100
GPa.
For
LiMgCl
compound,
bandgap
decreases
an
indirect
4
eV
a
direct
2.563
eV.
Similarly,
LiBeCl
shows
2.388
0.096
The
optical
,
including
absorption
coefficient,
reflectivity,
refractive
index,
dielectric
function,
conductivity,
throughout
study
varying
conditions.
analysis
Be,
Mg)
enhance
thereby
rendering
these
materials
more
suitable
for
applications.
To
assess
stability
compounds,
elastic
constants
were
analyzed,
indicating
ductile
anisotropic
characteristics
different
These
investigated
are
use
in
devices
due
their
favorable
physical
circumstances.
