Keywords
critical fields (Hc1, Hc2)
current density (J)
penetration depth (λ)
coherence length (ξ)
calcium doping, high-Tc superconductors
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Abstract
We present a combined theoretical and experimental investigation of the structural, energetic, and electronic properties of REBa₁.₉Ca₀.₁Cu₃O₇₋δ (REBa1.9) superconducting systems, where RE = Ho, Dy, Gd, and Sm. Calculations based on density functional theory (DFT) revealed that lattice parameters decreased systematically as RE ionic radii decreased, consistent with structural contraction. All compounds exhibited negative formation energies, confirming their thermodynamic stability. RE³⁺ substitutions were energetically favorable, particularly for heavier rare-earth elements, thereby enhancing lattice stabilization. Partial Ba²⁺→Ca²⁺ substitution was also energetically viable and preserved structural integrity, whereas full substitution turned unfavorable due to increased lattice strain. The density of states (DOS) analysis showed that Ca incorporation modified the electronic structure by introducing Ca-d states near the Fermi level, potentially influencing superconducting behavior. Experimentally, RE and Ca substitutions strongly influenced critical superconducting parameters such as the critical current density (Jᶜ), the coherence length (ξᶜ), and the magnetic penetration depth (λₐᵦ) due to modified microstructures and vortex pinning mechanisms. The upper critical field H꜀₂(T), estimated via Hao–Clem and two-fluid model fits, showed a clear enhancement with partial Ca doping and RE substitution. This increase in H꜀₂(0) suggests an enhanced tolerance to external magnetic fields and improved superconducting stability. The reduced critical-field-density H꜀₂(0)/T꜀₀ was notably higher in Sm-based compounds, confirming their enhanced superconducting performance under applied fields.
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