Physical characteristics of Pb2FeSbO6 double perovskite for thermoelectric applications
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Dosyalar
Tarih
2025
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier B.V.
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The structural, mechanical, electronic, magnetic, optical, and thermoelectric properties of Pb2FeSbO6 double perovskite are investigated using full-potential linear augmented plane-wave (FP-LAPW) method incorporating the generalized gradient approximation (GGA) and GGA plus onsite Coulomb parameter (GGA + U). Pb2FeSbO6 crystallizes in a ferromagnetic (FM) cubic structure (space group Fm-3m) with lattice constants of 8.072 Å, in good agreement with experimental data. The compound exhibits ductile behavior, as assessed by Poisson and Pugh's ratios. It shows an integer magnetic moment of 5.00μB per formula unit and demonstrates semiconductor behavior with bandgaps as follows: under GGA, the band-gap is 2.347eV (Γ-X) in spin-up and is 1.208eV (X-Γ) in spin-down; under GGA + U, the band-gap is 2.923eV (X-Γ) in spin-up and is 1.665eV (X-X) in spin-down. Optical properties reveal strong absorption in the ultraviolet range, and thermoelectric evaluation suggests a promising figure of merit (ZTmax ≈ 1.0 at 300 K). These findings underscore the potential of Pb2FeSbO6 for thermoelectric and optoelectronic applications
Açıklama
Anahtar Kelimeler
Ab-initio, Double Perovskite, Magnetic Properties, Pb2FeSbO6, Semiconductor
Kaynak
Physica B: Condensed Matter
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
707
