Structural, electronic, elastic, and thermal properties of CaNiH3 perovskite obtained from first-principles calculations

doi:10.1088/1674-1056/27/3/037104

Abstract

A theoretical study of the structural, elastic, electronic, mechanical, and thermal properties of the perovskite-type hydride CaNiH₃ is presented. This study is carried out via first-principles full potential (FP) linearized augmented plane wave plus local orbital (LAPW+lo) method designed within the density functional theory (DFT). To treat the exchange-correlation energy/potential for the total energy calculations, the local density approximation (LDA) of Perdew-Wang (PW) and the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) are used. The three independent elastic constants (C₁₁, C₁₂, and C₄₄) are calculated from the direct computation of the stresses generated by small strains. Besides, we report the variation of the elastic constants as a function of pressure as well. From the calculated elastic constants, the mechanical character of CaNiH₃ is predicted. Pertaining to the thermal properties, the Debye temperature is estimated from the average sound velocity. To further comprehend this compound, the quasi-harmonic Debye model is used to analyze the thermal properties. From the calculations, we find that the obtained results of the lattice constant (a₀), bulk modulus (B₀), and its pressure derivative (B'₀) are in good agreement with the available theoretical as well as experimental results. Similarly, the obtained electronic band structure demonstrates the metallic character of this perovskite-type hydride.

Keywords: perovskite-type hydrides elastic constants hydrogen storage materials

Received: 27 October 2017
Revised: 21 December 2017
Accepted manuscript online:

PACS:	71.15.Nc	(Total energy and cohesive energy calculations)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.15.Ap	(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
	74.62.Fj	(Effects of pressure)

Corresponding Authors: H Meradji, R Khenata
E-mail: hmeradji@yahoo.fr;Khenata_rabah@yahoo.fr

Cite this article:

S Benlamari, H Bendjeddou, R Boulechfar, S Amara Korba, H Meradji, R Ahmed, S Ghemid, R Khenata, S Bin Omran Structural, electronic, elastic, and thermal properties of CaNiH₃ perovskite obtained from first-principles calculations 2018 Chin. Phys. B 27 037104

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Structural, electronic, elastic, and thermal properties of CaNiH3 perovskite obtained from first-principles calculations

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Structural, electronic, elastic, and thermal properties of CaNiH₃ perovskite obtained from first-principles calculations