https://doi.org/10.1140/epjp/s13360-022-03554-1
Regular Article
Structural, elastic, mechanical, and thermodynamic characteristic of NaReO3 and KReO3 perovskite oxides from first principles study
1
Department of Physics, Birla Institute of Technology, Mesra, Ranchi, Jharkhand, India
2
Department of Basic Science and Humanities, Pranveer Singh Institute of Technology, Kanpur, Uttarpradesh, India
3
Department of Electronics and Communication, G.C.R.G Engineering group of Institutions, Lucknow, Uttarpradesh, India
4
Department of Mechanical Engineering, Shambhunath Institute of Engineering and Technology, Prayagraj, Uttarpradesh, India
5
Department of Applied Science, Feroze Gandhi Institute of Engineering and Technology, Raebareli, Uttarpradesh, India
6
Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Université de Mascara, 29000, Mascara, Algeria
7
Laboratoire LPR, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algeria
8
Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, 11451, Riyadh, Saudi Arabia
Received:
22
September
2022
Accepted:
30
November
2022
Published online:
15
December
2022
The density functional theory was used in the present study to analyse the structural, electronic, mechanical and thermodynamic properties of the perovskite oxides XReO3 (where X = Na and K). This was done in order to learn more about perovskite oxides. The generalized gradient approximation GGA parametrized by Perdew, Burke, and Ernzerhof has been applied in order to carry out structural optimization. It was observed that both of these compounds have a cubic structure. The results of the GGA calculations on the electronic properties of the materials showed that both compounds have a metallic nature. The computed mechanical properties of the perovskite oxides XReO3 (where X = Na and K) demonstrate its stability. The ductile nature of NaReO3 and the brittle nature of KReO3 are shown by the Poisson's ratio (v), the Cauchy's pressure (C12–C44), and the Pugh ratio (B/G), respectively. It was revealed that NaReO3 and KReO3 are anisotropic and isotropic in terms of the elastic properties, respectively. The thermodynamic properties, such as the specific heat capacity, thermal expansion, the Grüneisen parameter, and the Debye temperature, have also been studied in the temperature range of 0–1200 K and the pressure range of 0–161 GPa. According to the findings of the computations, the melting temperatures of XReO3 (where X = Na and K) are, respectively, 285 and 281.4 K. All of these different kinds of data were utilized in the process of analysing the substance. There has been no research done on the proposed compounds as of yet.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
