Scientific Reports,
Год журнала:
2025,
Номер
15(1)
Опубликована: Фев. 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.
International Journal of Energy Research,
Год журнала:
2024,
Номер
2024, С. 1 - 14
Опубликована: Фев. 28, 2024
Hydrogen
is
a
promising
clean
energy
carrier,
but
its
storage
challenging.
In
this
study,
we
investigate
the
potential
of
NaMTH3
(MT=Sc,
Ti,
V)
hydride
perovskite
as
solid-state
hydrogen
material.
Using
density
functional
theory
(DFT),
comprehensively
analyze
their
structural,
storage,
phonon,
electronic,
elastic,
and
thermodynamic
properties.
Mechanical
stability
assessed
through
calculation
lattice
parameters,
bulk
shear
moduli,
Poisson’s
ratio,
Young’s
modulus
based
on
elastic
constants.
All
three
hydrides
were
found
to
be
stable
mechanically.
Furthermore,
anisotropy
factor
was
also
investigated.
Results
show
that
investigated
are
brittle
metallic.
Their
metallic
character
due
significant
interplay
between
phonons
electrons.
We
enthalpy,
entropy,
free
energy,
Debye
temperatures,
specific
heat
capacities
thermal
stability.
