Chemical Review and Letters

DFT calculations of structural, elastic, electronic and optical properties of CaXH3 (X= Co, Rh)

Document Type : Research Article

Authors

Elkaiem Abdellah 1
Boukraa Omar 1, 2

1 Faculty of Mathematics and Material Sciences, University of Ouargla, Ouargla 30000, Algeria.

2 Laboratory for the Development of New and Renewable Energies in Arid and Saharan Zones, Ouargla 30000, Algeria.

https://doi.org/10.22034/crl.2025.531066.1635
Abstract
Structural, elastic, electronic and optical properties of the perovskite-type hydrides CaXH3 (X = Co, Rh) were investigated using the first-principles full-potential linearized augmented plane wave method based on density functional theory calculations. We have investigated formation energies, lattice parameters, bulk moduli, elastic constants, electronic structures, and optical properties.

Calculated negative formation energies point to their stability, and indicate that the most stable compound is CaRhH3. In addition, elastic properties and mechanical coefficients confirm that these compounds are stable.

The densities of states (DOS) in the compounds are not zero at the Fermi level reflecting their metallic behavior and the largest contributions to the partial DOS’es were observed to stem from the presence of the transition metal element. The hybridization reaction between X-d states and H-1s states is stronger than that between Ca-d states and H-1s states, which is an important feature for these hydrogen storage compounds.

Graphical Abstract

DFT calculations of structural, elastic, electronic and optical properties of CaXH3 (X= Co, Rh)

Keywords

Density functional theory
WIEN2K code
CaXH3 hydrides
Electronic
Elastic

Subjects

Chemical Review and Letters
Volume 9, Issue 1 - Serial Number 1
January and February 2026
Pages 169-178

  • Receive Date 23 June 2025
  • Revise Date 13 August 2025
  • Accept Date 19 August 2025

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