E3S Web of Conferences,
Journal Year:
2024,
Volume and Issue:
582, P. 02003 - 02003
Published: Jan. 1, 2024
The
structural
and
thermal
conduct
of
MgCrH
3
MgFeH
perovskite
have
been
investigated
using
the
full-potential
linearized
augmented
plane
wave
(FPLAPW)
method
BoltzTraP
package,
implemented
in
Wien2k
code.
calculations
involved
fitting
Murnaghan
equation
state
to
calculated
total
energy
atomic
volume.
present
analysis
includes
key
groundstate
parameters,
such
as
lattice
parameter
its
pressure
derivative.
Where
electrical
conductivity
MgTMH
(TM=Cr
Fe),
conductivity,
merit
factor,
power
factor
were
discussed
range
300-900
K.
obtained
outcomes
exhibit
interesting
results
make
these
compounds
promising
materials
for
thermoelectrical
applications.
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.
