Comprehensive first-principles investigation of structural, electronic, elastic, magnetic, optical, and thermoelectric properties of KNiF3 fluoroperovskite for multifunctional applications
Journal of Physics and Chemistry of Solids, cilt.219, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 219
- Basım Tarihi: 2026
- Doi Numarası: 10.1016/j.jpcs.2026.114094
- Dergi Adı: Journal of Physics and Chemistry of Solids
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, Compendex, INSPEC, Academic Search Ultimate (EBSCO), Engineering Source (EBSCO)
- Anahtar Kelimeler: Antiferromagnetic semiconductor, DFT+U calculations, Fluoroperovskite, KNiF3, Thermoelectric properties
- Gazi Üniversitesi Adresli: Evet
Özet
This study presents a comprehensive first-principles investigation of KNiF3 fluoroperovskite using density functional theory with GGA + U approximation. Structural optimization yields a lattice constant of 4.0813 Å, in excellent agreement with experimental values. Phonon dispersion and convex hull analyses confirm dynamical and thermodynamic stability. Electronic structure calculations reveal KNiF3 as a wide-gap semiconductor with indirect band gaps of 4.37 eV (spin-up) and 2.12 eV (spin-down), exhibiting an antiferromagnetic ordering with a total magnetic moment of 1.97 μB predominantly from Ni2+ ions (1.73 μB). Elastic properties satisfy stability criteria with bulk modulus of 73.315 GPa and Pugh's ratio of 2.134, indicating ductile behavior. The Debye temperature (419.8 K) and melting temperature (1248 K) suggest good thermal stability. Optical analysis demonstrates transparency in the visible region with strong UV absorption at 6.0 eV, suitable for protective coatings. Thermoelectric calculations reveal exceptional high-temperature performance, achieving ZT ≈ 1.23 at 800 K with optimal n-type doping (−8×1020 cm−3), positioning KNiF3 as a promising multifunctional material for spintronics, optoelectronics, and high-temperature energy conversion applications.