A computational study of the structural and thermal conduct of MgCrH3 and MgFeH3 perovskite-type hydrides: FP-LAPW and BoltzTraP insight DOI Creative Commons

Ayoub Koufi,

Younes Ziat, Hamza Belkhanchi

et al.

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.

Language: Английский

Computational study of hydrostatic pressure effect on MgSiO3 perovskite oxide for photocatalytic water splitting application DOI
M. Kashif Masood,

Wahidullah Khan,

Mohammad Mahtab Alam

et al.

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 93, P. 134 - 146

Published: Nov. 2, 2024

Language: Английский

Citations

5
A precise prediction for the hydrogen storage ability of perovskite XPH3 (X=Li, Na, K) hydrides: First-principles study DOI
Hudabia Murtaza,

Quratul Ain,

Shams A.M. Issa

et al.

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 94, P. 1084 - 1093

Published: Nov. 16, 2024

Language: Английский

Citations

5
Hydrogen storage application of Zn-based hydride-perovskites: a computational insight DOI

Muhammad Usman,

An Wu,

Nazia Bibi

et al.

Optical and Quantum Electronics, Journal Year: 2024, Volume and Issue: 56(9)

Published: Sept. 5, 2024

Language: Английский

Citations

4
Exploring the structural, electronic, mechanical, magnetic and optical properties of Cs-based hydride-perovskites CsXH3 (X = Cr, Mn) for hydrogen storage application DOI
Ali Algahtani, Maryam Liaqat,

Amina

et al.

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: unknown, P. 113139 - 113139

Published: Sept. 1, 2024

Language: Английский

Citations

4
A computational study of the structural and thermal conduct of MgCrH3 and MgFeH3 perovskite-type hydrides: FP-LAPW and BoltzTraP insight DOI Creative Commons

Ayoub Koufi,

Younes Ziat, Hamza Belkhanchi

et al.

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.

Language: Английский

Citations

4