Investigation of Pressure Impact on Structural, Electronic & Mechanical Properties of CaCuO2: A First Principles Calculation

Laxmikanta Mahapatra; Deepamjyoti Bhol; K.L. Mohanta

doi:https://doi.org/10.14445/22315381/IJETT-V74I5P102

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Volume 74 | Issue 5 | Year 2026 | Article Id. IJETT-V74I5P102 | DOI : https://doi.org/10.14445/22315381/IJETT-V74I5P102

Investigation of Pressure Impact on Structural, Electronic & Mechanical Properties of CaCuO2: A First Principles Calculation

Laxmikanta Mahapatra, Deepamjyoti Bhol, K.L. Mohanta

Received	Revised	Accepted	Published
17 Nov 2025	03 Mar 2026	11 Mar 2026	30 May 2026

Citation :

Laxmikanta Mahapatra, Deepamjyoti Bhol, K.L. Mohanta, "Investigation of Pressure Impact on Structural, Electronic & Mechanical Properties of CaCuO2: A First Principles Calculation," International Journal of Engineering Trends and Technology (IJETT), vol. 74, no. 5, pp. 1-16, 2026. Crossref, https://doi.org/10.14445/22315381/IJETT-V74I5P102

Abstract

To understand the superconducting properties, the recent study focuses on the electronic structure of the cuprate superconductor CaCuO2, obtained by Density Functional Theory (DFT), with particular attention to the CuO chain molecules. Using the Quantum ESPRESSO code, self-consistent calculations are carried out on tetragonal CaCuO2. The Tc > 100 K observed in multilayered calcium cuprates in the present case is rare in high-temperature superconductors. At a charge carrier concentration of 0.15 per CuO2 unit, the hole-doped and electron-doped CaCuO2 systems have Tc of 89 K and 34 K, respectively. Lattice parameter variations may be linked to pressure by an anomalous hump, evident around 10 GPa. The study relies on the CaCuO2 crystal structure, atomic positions, total-energy cutoff for plane waves, band structure, Density of states, and pressure-induced modifications. Finally, the results obtained can have broad significance in understanding the mechanisms of high-temperature superconductivity in cuprates, electronic behavior, and structural stability.

Keywords

Density Functional Theory, Band Structure, Fermi Surface, Pressure Effect, Elastic Properties.

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