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

Benlamari, S. and Bendjeddou, H. and Boulechfar, R. and Korba, Sara and Meradji, H. H. Meradji and Ahmed, Rashid and Ghemid, S. and Khenata, Rabah and Omran, Saad (2018) Structural, electronic, elastic, and thermal properties of CaNiH3 perovskite obtained from first-principles calculations. Chinese Physics B, 27 (3). 037104-037104. ISSN 1674-1056

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Official URL: http://dx.doi.org/10.1088/1674-1056/27/3/037104


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 (C 11, C 12, and C 44) 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 (a 0), bulk modulus (B 0), and its pressure derivative () 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.

Item Type:Article
Uncontrolled Keywords:elastic constants, hydrogen storage materials
Subjects:Q Science > QC Physics
ID Code:85663
Deposited By: Widya Wahid
Deposited On:07 Jul 2020 05:16
Last Modified:07 Jul 2020 05:16

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