Investigating the multifaceted characteristics of Ba 2 FeWO 6 double perovskite: Insights from density functional theory

This study undertook a comprehensive examination of the double perovskite complex Ba FeWO , investigating its structural, electrical, magnetic, thermal and elastic characteristics. The study used density functional theory (DFT), specifically the full potential linearized augmented plane wave (FP-LAP...

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Bibliographic Details
Published inJournal of molecular graphics & modelling Vol. 132; p. 108834
Main Authors Cherif, M Hamdi, Beldi, L, Houari, M, Bouadjemi, B, Bentata, S, Haid, S, Matougui, M, Lantri, T, Achour, B, Mesbah, S, Khatar, A, Bouhafs, B, Alnawmasi, N, Khalifa, W
Format Journal Article
LanguageEnglish
Published United States 01.11.2024
Subjects
Barium - chemistry
Calcium Compounds - chemistry
Density Functional Theory
Models, Molecular
Oxides - chemistry
Temperature
Titanium - chemistry
GGA+U
Electrical conductivity
Thermoelectric application
FP-LAPW
Phonon calculation
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Summary:This study undertook a comprehensive examination of the double perovskite complex Ba FeWO , investigating its structural, electrical, magnetic, thermal and elastic characteristics. The study used density functional theory (DFT), specifically the full potential linearized augmented plane wave (FP-LAPW) method. It also used different approximations, including the generalized gradient approximation (GGA) and the modified Trans-Blaha (TB-mBJ) approach, to improve the accuracy of the band gap estimation more accurate. Additionlly, the GGA + U approach, incorporating the Hubbard correction term (U), was utilized. Our findings indicate that Ba FeWO exhibits indirect half-metallic band gaps in the (L-X) direction, with value of 0.91 eV and a net magnetic moment of 4 μ , predominatly influenced by the iron atom. The compound demonstrated exceptional characteristics suitable for thermoelectric applications, particularly at lower temperatures. Furthermore, the elasticity analysis revealed low brittleness, facilitates its manipulation in manufacturing procedures.
ISSN:1873-4243