https://doi.org/10.1140/epjb/s10051-024-00798-x
Regular Article - Computational Methods
Effects of pressure on the structural, electronic, and elastic properties of superconductor material with perovskite structure YBa2Cu3O7: insights from ab initio calculation
1
Laboratory of Physics of Condensed Matter and Nano-Materials for Renewable Energies, Ibn Zohr University, Agadir, Morocco
2
Laboratory of Materials, Electrical Systems, Energy and Environment (LMS3E), Faculty of Applied Sciences, Ibn Zohr University, Ait Melloul, Morocco
3
UNISA-UNESCO Africa Chair in Nanosciences-Nanotechnology, College of Graduate Studies, University of South Africa, PO Box 392, Muckleneuk Ridge, Pretoria, South Africa
a
ahmed.abouelhassan@edu.uiz.ac.ma
Received:
23
July
2024
Accepted:
30
September
2024
Published online:
28
October
2024
Superconducting materials' crystal lattices and electronic structures have fascinated the materials science research group. In the present work, we have investigated and discussed the structural, electronic, and elastic properties of single-crystal YBa2Cu3O7 under pressure up to 20 GPa using the first principal calculations based on the density functional theory (DFT). The results showed that this compound's calculated lattice parameters under zero pressure agree with the experimental results. The calculated band structures and the DOS show that YBa2Cu3O7 is metallic. The width of the electronic band increases with pressure, due to the increased overlap of the orbitals. The pressure-dependent single-crystal elastic constants ensure mechanical stability. The calculated value of Poisson’s ratio (n ~ 0.32) suggests that the compound is ductile and that the metallic contribution dominates our material. The variations of anisotropy indices show a monotonic dependence on pressure, indicating that the studied material becomes elastically anisotropic while increasing the pressure. Debye temperature and sound velocity were calculated from the elastic constants and crystal density. They increase systematically with pressure. Our material also appears to have high Debye temperatures, indicating that it may have high thermal conductivity. Finally, we have calculated and discussed the optical properties at ambient pressure (dielectric function, absorption, refractive index, conductivity, loss function, and reflectivity) for both polarization directions [100] and [001].
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2024. 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.