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Thermoelectric Properties
of ALiF3
(A= Ca, Sr and
Ba):
First-Principles
Calculation
Nada T. Mahmouda,
Ahmad A. Mousab
and Jamil M.
Khalifeha*
a
Physics
Department, The
University of
Jordan,
11942-Amman,
Jordan.
jkalifa@ju.edu.jo
b
Middle East
University (MEU),
11831-Amman,
Jordan.
Doi :
10.47011/13.1.8
Cited by :
Jordan J. Phys.,
13 (1) (2020)
79-86
PDF
Received
on:
28/10/2019;
Accepted
on:
4/3/2020
Abstract:
The
energy
band
structure
obtained
from
WIEN2k
calculations
is used
to
calculate
the
transport
coefficients
via
the
semi-classical
Boltzmann
transport
theory
with
constant
relaxation
time (t)
as
employed
in the
BoltzTraP
package
for ALiF3(A=
Ca, Sr
and Ba)
using
mBJ-GGA
potential.
The
thermoelectric
properties
of the
above
compounds
are
investigated
through
the
calculation
of the
main
transport
properties:
Seebeck
coefficient
(S),
electrical
(s)
and
electronic
thermal
(ke)
conductivity,
figure
of merit
(ZT) and
power
factor.
All
compounds
show
insulating
behavior.
Keywords:
Fluoroperovskite,
Band
gap,
BoltzTraP,
Thermoelectric
properties,
Figure
of merit.
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