Investigating the multifaceted characteristics of Ba2FeWO6 double perovskite: Insights from density functional theory

• Published in: Journal 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
• Language: English
• Published: Elsevier Inc 01.11.2024
• Subjects: Electrical conductivity; FP-LAPW; GGA+U; Phonon calculation; Thermoelectric application; Thermoelectric application; GGA+U; FP-LAPW; Phonon calculation; Electrical conductivity
• ISSN: 1093-3263; 1873-4243; 1873-4243
• DOI: 10.1016/j.jmgm.2024.108834

This study undertook a comprehensive examination of the double perovskite complex Ba2FeWO6, 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 Ba2FeWO6 exhibits indirect half-metallic band gaps in the (L-X) direction, with value of 0.91 eV and a net magnetic moment of 4 μB, 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. [Display omitted] •Investigation of Ba₂FeWO₆, covering structural, electronic, magnetic, thermal, optical and elastic properties.•Identification of a direct half-metallic band gap of 0.91eV along the (X-X) direction, with magnetic moment of 4 μB.•Fe atoms significantly contribute to the overall magnetic moment of Ba₂FeWO₆.•High absorption, especially in the ultraviolet range, suggesting applications in optical devices.•Weak brittleness of Ba₂FeWO₆ enhances manufacturability, as revealed by elasticity investigations.