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First-Principles Investigation of Structural, Electronic, Thermoelectric, and Hydrogen Storage Properties of Mg<i>X</i>H<sub>3</sub> (X = Cr, Mn, Fe, Co, Ni, Cu) Perovskite Hydrides

This paper is based on the BoltzTrap package implemented in the Wien2k code to theoretically analyze and predict the structural, electronic, thermoelectric, and hydrogen storage properties of Mg<i>X</i>H<sub>3</sub> hydride perovskites (X = Cr, Mn, Fe, Co, Ni, and Cu). The study explores the dual fu...

Whakaahuatanga katoa

I tiakina i:
Ngā kaituhi matua: Ayoub Koufi, Younes Ziat, Hamza Belkhanchi
Hōputu: Artigo
Reo:Inglês
I whakaputaina: MDPI AG 2025-11-01
Rangatū:Hydrogen
Ngā marau:
BoltzTrap
electrical conductivity
Mg<i>X</i>H<sub>3</sub> perovskite hydrides
thermal conductivity
Seebeck coefficient
Urunga tuihono:https://www.mdpi.com/2673-4141/6/4/106
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