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Chin. Phys. B, 2018, Vol. 27(3): 037104    DOI: 10.1088/1674-1056/27/3/037104

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

S Benlamari1, H Bendjeddou1, R Boulechfar1, S Amara Korba1, H Meradji1, R Ahmed2, S Ghemid1, R Khenata3, S Bin Omran4
1 Laboratoire LPR, Département de Physique, Facultédes Sciences, Université Badji Mokhtar, Annaba, Algeria;
2 Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, Skudai, 81310 Johor, Malaysia;
3 Laboratoire de Physique Quantique et de Modélisation Mathématique de la Matière(LPQ3M), Université de Mascara-29000-Algeria;
4 Department of Physics and Astronomy, College of Science, King Saud University, P. O. Box 2455, Riyadh 11451, Saudi Arabia

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      Published:  05 March 2018
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:;

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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