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

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

中国物理B ›› 2018, Vol. 27 ›› Issue (3): 37104-037104.doi: 10.1088/1674-1056/27/3/037104

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

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

S Benlamari, H Bendjeddou, R Boulechfar, S Amara Korba, H Meradji, R Ahmed, S Ghemid, R Khenata, S Bin Omran

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

收稿日期:2017-10-27 修回日期:2017-12-21 出版日期:2018-03-05 发布日期:2018-03-05
通讯作者: H Meradji, R Khenata E-mail:hmeradji@yahoo.fr;Khenata_rabah@yahoo.fr

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

Received:2017-10-27 Revised:2017-12-21 Online:2018-03-05 Published:2018-03-05
Contact: H Meradji, R Khenata E-mail:hmeradji@yahoo.fr;Khenata_rabah@yahoo.fr

摘要/Abstract

摘要：

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.

关键词: perovskite-type hydrides, elastic constants, hydrogen storage materials

Abstract:

Key words: perovskite-type hydrides, elastic constants, hydrogen storage materials

中图分类号: (Total energy and cohesive energy calculations)

71.15.Nc

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)

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[J]. 中国物理B, 2018, 27(3): 37104-037104.

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[J]. Chin. Phys. B, 2018, 27(3): 37104-037104.

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

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

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