https://doi.org/10.1140/epjb/s10051-023-00524-z
Regular Article - Computational Methods
Ab initio study of phononic thermal conduction in ScAgC half-Heusler
School of Mechanical and Materials Engineering, Indian Institute of Technology Mandi, 175075, Kamand, India
Received:
14
March
2023
Accepted:
20
April
2023
Published online:
6
May
2023
In the last few years, a great deal of interest has centred on phonon studies in material science. Therefore, the present study consists of first-principles lattice calculations to comprehend the thermal expansion 
and lattice thermal conductivity 
of ScAgC. The obtained positive frequencies of phonon dispersion with and without non-analytic term correction (NAC) shows the dynamical stability of ScAgC in FCC structure. The estimated from quasi-harmonic approximation (QHA) at 300(1200) K is 
4(4.6)
K
. The predicted value of total from phonon–phonon interaction (PPI) at 300(1200) K is 7.4(1.8) WmK. The highest group velocity for acoustic and optical branches (AB and OB) is 6.7 and 3.5 km/s, respectively. The predicted average phonon lifetime (
) for AB(OB) is 2.5(1.65) ps at 300 K, whereas it is 0.6(0.4) ps at 1200 K. The estimated highest heat capacity (
) at 200 K for AB(OB) is 23.5 (19.5) meV/K. We fitted the equation 
T
(
T
) in the () curve to gain a thorough understanding of temperature-dependent trend. The 
value due to total AB(OB) is estimated to be 1.04(1.02), while it is 1.03 for total branches. The 
for total branches is calculated to be 1.02, while it is 1.04(0.95) for total AB(OB) branches, implying that AB contributes more to the total . This research could be important for enhancing the properties of ScAgC regarding thermoelectric and photovoltaic applications.
A correction to this article is available online at https://doi.org/10.1140/epjb/s10051-023-00590-3.
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