Physical Characteristics of Hydride Perovskites XZrH3 (X = Mg, Ca, Sr, and Ba) as Materials for Hydrogen Storage: A First-Principles Investigation

Ayoub Koufi

doi:10.3390/hydrogen7010040

Physical Characteristics of Hydride Perovskites XZrH3 (X = Mg, Ca, Sr, and Ba) as Materials for Hydrogen Storage: A First-Principles Investigation

2026-03-12

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AI

A

Ayoub Koufi

Z

Ziat, Younes

B

Belkhanchi, Hamza *

N

Noureddine Elmeskini

DOI：10.3390/hydrogen7010040

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In this study, density functional theory (DFT) within the generalized gradient approximation (GGA) is employed to investigate the structural, electronic, mechanical, and thermoelectric properties of perovskite hydrides XZrH3 (X = Mg, Ca, Sr, Ba). Mechanical stability and ductility are evaluated through the Cauchy pressure, Pugh's ratio, and Poisson's ratio, all of which point to ductile behavior with a dominant ionic-bonding character. Electronic structure calculations reveal metallic behavior arising from band overlap at the Fermi level. Equilibrium energy-volume data are fitted with the Murnaghan equation of state, and transport coefficients are extracted using the BoltzTraP package as implemented in WIEN2k. The absence of a band gap and the overlap between valence and conduction bands confirm conductor-like behavior. Lattice thermal conductivity for MgZrH3, CaZrH3, SrZrH3, and BaZrH3 increases monotonically with temperature. Overall, the results identify MgZrH3 in particular as a promising candidate for thermoelectric devices and solid-state hydrogen storage, thereby supporting progress toward a sustainable hydrogen economy.

Keywords:

DOS

XZrH3

power factor

ZT

Physical Characteristics of Hydride Perovskites XZrH3 (X = Mg, Ca, Sr, and Ba) as Materials for Hydrogen Storage: A First-Principles Investigation

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