First-Principles Study of Li2CaCdH6: Insights into Electronic, Structural, Mechanical, Optical, and Gravimetric H2 capacity

Authors

  • Shah Zeb Ullah Government Postgraduate College Kohat, KP, Pakistan , Kohat University of Science and Technology image/svg+xml Author
  • Shujaat Ali Khan Kohat University of Science and Technology image/svg+xml Author
  • Danish Rehman Government Postgraduate College Kohat Author
  • U. Fawad Kohat University of Science and Technology image/svg+xml Author
  • Ishfaq Shah Government Postgraduate College Kohat Author
  • Ahmad Junaid Government Postgraduate College Kohat Author
  • Muneeb ur Rehman Government Postgraduate College Kohat Author
  • Junaid Rehman Kohat University of Science and Technology image/svg+xml Author
  • Muhmmad Kamran Government Postgraduate College Kohat Author

DOI:

https://doi.org/10.66173/jenmas.2026.106

Keywords:

Anisotropy, Debye temperature, Hydride-Perovskite, Melting temperature, Mechanical properties

Abstract

Hydride perovskites have gained significant attention for their potential applications in hydrogen storage, a cornerstone of sustainable energy. This work uses Density Functional Theory (DFT) to analyze the structure, mechanical, electronic, optical, and hydrogen storage capability of the dilithium calcium cadmium hexahydride (Li2CaCdH6). The investigation of its structural properties indicates that Li2CaCdH6 crystallizes in space group #225 (Fm-3m), from its ideal lattice constant and volume calculated. The negative final enthalpy of -2.65 eV/atom confirms the thermodynamic stability of Li2CaCdH6. The gravimetric hydrogen storage capacity of Li2CaCdH6 was determined to be 3.51 wt.%. Electronic property calculations, including band gap and s, p, d, and f orbital contributions to density of states, suggest that the material is a semiconductor of indirect bandgap (M-G) 1.95 eV calculated by generalized gradient approximation with the Perdew-Burke-Ernzerhof functional (GGA-PBE). Additionally, the research estimated Young’s modulus, shear modulus, bulk modulus, Poisson's ratio, Pugh's ratio, and anisotropy for Li2CaCdH6, verifying its mechanical stability based on Born's stability criterion (Cij). The positive Cauchy's pressure suggests its ductile behavior. The value of B/G = 3.22 also indicates that the examined material has a ductile nature. The calculated Poisson’s ratio of 0.36 indicates a predominantly ionic bonding character. Furthermore, DFT was utilized to predict optical properties that are the dielectric function, reflectivity, refractive index, conductivity, absorption, and energy loss function. The present study explores Li2CaCdH6 as a potential hydride perovskite for hydrogen storage applications. Further efforts can also lower the desorption temperature to improve feasibility.

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2026-05-18

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Copyright (c) 2026 Shah Zeb Ullah, Shujaat Ali Khan, Dansih Rehman, U. Fawad, Ishfaq Shah, Ahmad Junaid, Muneeb ur Rehman, Junaid Rehman, Muhmmad Kamran (Author)

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How to Cite

[1]
S. Z. Ullah, “First-Principles Study of Li2CaCdH6: Insights into Electronic, Structural, Mechanical, Optical, and Gravimetric H2 capacity”, JENMAS, vol. 2, no. 1, pp. 106–122, May 2026, doi: 10.66173/jenmas.2026.106.