A computational study of the structural and thermal conduct of MgCrH<sub>3</sub> and MgFeH<sub>3</sub> perovskite-type hydrides: FP-LAPW and BoltzTraP insight
Ayoub Koufi, Younes Ziat, Hamza Belkhanchi, Mohammed Miri, N. Lakouari, El Houssayne Bougayr, Fatima Zahra Baghli
Abstract
The structural and thermal conduct of MgCrH 3 and MgFeH 3 perovskite have been investigated using the full-potential linearized augmented plane wave (FPLAPW) method and the BoltzTraP package, implemented in the Wien2k code. The calculations involved fitting the Murnaghan equation of state to the calculated total energy and atomic volume. The present analysis includes key groundstate parameters, such as the lattice parameter and its pressure derivative. Where the electrical conductivity of MgTMH 3 (TM=Cr and Fe), the thermal conductivity, merit factor, and power factor were discussed in the range of 300-900 K. The obtained outcomes exhibit interesting results to make these compounds as promising materials for thermoelectrical applications.