DFT study of the novel double perovskite Sr2PrRuO6: structural, electronic, optical, magnetic, and thermoelectric properties

Fatima Zohra Zoulikha Bellahcene (), Kaddour Bencherif, Fafa Chiker, Djamel-Eddine Missoum and Djillali Bensaid
Additional contact information
Fatima Zohra Zoulikha Bellahcene: University of Ain Temouchent-Belhadj Bouchaib
Kaddour Bencherif: University of Ain Temouchent-Belhadj Bouchaib
Fafa Chiker: University of Djilali Liabes
Djamel-Eddine Missoum: University of Ain Temouchent-Belhadj Bouchaib
Djillali Bensaid: University of Djilali Liabes

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 3, 1-17

Abstract: Abstract This study presents a comprehensive analysis of the structural, electronic, magnetic, optical, and thermoelectric properties of the double perovskite Sr2PrRuO6 using density functional theory (DFT). Calculations were conducted using the full-potential linearized augmented plane wave (FP-LAPW) method, incorporating the Local Density Approximation (LDA), Generalized Gradient Approximation (GGA), and the Tran–Blaha modified Becke–Johnson (TB-mBJ) exchange–correlation potentials. The results demonstrate that Sr2PrRuO6 is structurally stable in its ferromagnetic (FM) configuration, with a magnetic moment of 3.00 µB, while the non-magnetic (NM) phase is energetically less favorable. Structural properties calculated using GGA provided more accurate lattice parameters compared to LDA. Electronic structure analysis reveals half-metallic behavior, confirmed by the TB-mBJ potential, underscoring its suitability for spintronic applications. Optical investigations, performed with the GGA + mBJ approach, reveal a notable optical band gap and diverse responses across the infrared, visible, and ultraviolet regions, consistent with the electronic structure. Thermoelectric properties, evaluated using Boltzmann transport equations (BTE) over a temperature range of 50–1000 K, highlight promising spin-polarized transport characteristics, making Sr2PrRuO6 a potential candidate for thermoelectric applications. In summary, this study highlights the unique combination of half-metallic ferromagnetism, strong optical properties, and excellent thermoelectric performance of Sr2PrRuO6, setting it apart from other double perovskites and positioning it as a promising candidate for advanced spintronic and thermoelectric applications. Graphical abstract

Date: 2025
References: Add references at CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/s10051-025-00887-5 Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:98:y:2025:i:3:d:10.1140_epjb_s10051-025-00887-5

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/s10051-025-00887-5

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().