Zeitschrift für Naturforschung A,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Dec. 9, 2024
Abstract
These
days,
researchers
are
digging
deep
into
the
Zintl
family
of
chemicals
to
uncover
its
many
useful
physical
characteristics.
Using
a
first-principles
approach,
this
study
investigates
novel
XZn
2
Si
(X
=
Ca,
Sr,
Ba)
compounds
for
their
different
properties.
The
structural
and
electrical
properties
represented
by
PBE-GGA
TB-mBJ
potentials,
respectively.
equilibrium
parameters,
which
change
with
ionic
radii,
obtained
optimization.
computations
elastic
constants
confirmed
mechanical
stability
compounds.
Elastic
moduli,
melting
temperature,
hardness,
Debye
temperature
acoustic
widely
described.
compounds’
anisotropy
also
discussed
extensively.
three
metallic
origin
was
disclosed
band
structures.
Chemicals
exhibiting
high
degree
valence
p-d
hybridization.
exhibit
combination
covalent
bonding.
In
order
interaction
between
light
matter,
optical
reflectivity,
conductivity,
absorption
coefficient
computed.
contrast
other
compounds,
CaZn
exhibits
n
-type
transport.
Among
has
best
figure
merit
may
find
use
in
thermoelectric
devices.
