Structural and electronic properties of the 17 K superconductor Sr2ScFePO3 in comparison to Sr2ScFeAsO3 from first principles calculations
I. R. Shein, A. L. Ivanovskii
DOI 10.1103/PhysRevB.79.245115 · Physical Review B
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Abstract
The results of ab initio full-potential method with mixed basis APW+lo-generalized gradient approximation calculations of the band structure of the recently synthesized tetragonal (space group P4/nmm) layered iron-phosphide oxide 17 K superconductor Sr2ScFePO3 are presented in comparison with the hypothetical isostructural iron-arsenide-oxide phase Sr2ScFeAsO3. For these phases, the optimized structural data, energy bands, total and partial densities of states, Fermi-surface topology, low-temperature electron specific heat, and molar Pauli paramagnetic susceptibility have been obtained and discussed in comparison with available experiments with hypothetical and related layered FeAs and FeP superconductors.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Sr2ScFePO3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 17 | Pressure not reported | unknown |
| Sr2CrFeAsO3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 37 | Pressure not reported | unknown |
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