DFT Investigation of the Thermoelectric, Electronic, and Hydrogen Storage Properties of MgMH₃ (M = Mn and Ni) Perovskites Using BoltzTrap

This study provides a theoretical assessment of the structural, electronic, and thermal properties of Mg<i>M</i>H₃ (<i>M</i> = <i>Mn</i> and <i>Ni</i>) compounds using the full-potential linearized augmented plane wave (FP-LAPW) method, with a range of modern functionals. The thermoelectr...

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Detalhes bibliográficos

Principais autores:	Ayoub Koufi, Younes Ziat, Hamza Belkhanchi, Charaf Laghlimi, Noureddine Lakouari, Zakaryaa Zarhri
Formato:	Artigo
Idioma:	Inglês
Publicado em:	MDPI AG 2026-04-01
coleção:	Physchem
Assuntos:	MgNiH<sub>3</sub> and MgMnH<sub>3</sub> thermoelectric electrical and thermal conductivity Seebeck coefficient
Acesso em linha:	https://www.mdpi.com/2673-7167/6/2/21
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