Future Insights into Double Perovskites Ba2AlTMO6 (TM = W, Re, and Os) for Sustainable and Clean Energy Production: A DFT Investigation Using GGA, TB-mBJ, and HSE06 Methods

被引：3

作者：

Rached, H. ^{[1
,2
]}

Rached, D. ^{[1
]}

Caid, M. ^{[1
,3
]}

Amrani, L. ^{[1
]}

Rached, Y. ^{[4
]}

Mansour, H. ^{[1
]}

Mahmoud, N. T. ^{[5
]}

Al-Qaisi, S. ^{[6
]}

Alyami, M. ^{[7
]}

Belkacem, A. A. Ait ^{[1
]}

机构：

[1] Djillali Liabes Univ Sidi Bel Abbes, Fac Exact Sci, Magnet Mat Lab MML, Sidi Bel Abbes 22000, Algeria

[2] Hassiba Benbouali Univ Chlef, Fac Exact Sci & Informat, Dept Phys, Chlef 02000, Algeria

[3] Ecole Normale Super Bou Saada, Dept Phys, Bou Saada 28001, Algeria

[4] Tissemsilt Univ, Fac Sci & Technol, Lab Modeling & Simulat Magnet Properties Heterostr, Tissemsilt 38000, Algeria

[5] Univ Jordan, Phys Dept, Amman 11942, Jordan

[6] Palestinian Minist Educ & Higher Educ, Nablus, Palestine

[7] Prince Sattam Bin Abdulaziz Univ, Coll Sci & Humanities Al Kharj, Dept Phys, Al Kharj 11942, Saudi Arabia

来源：

JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS | 2025年

关键词：

5<italic>d</italic>-based double Perovskite oxides; HM ferromagnetic; Optoelectronic features; Thermoelectric features; Spintronics; OPTICAL-PROPERTIES; ELECTRONIC-STRUCTURE; TEMPERATURE; STABILITY; HALIDES; BR;

D O I：

10.1007/s10904-024-03584-5

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

Ab-initio simulations based on density functional theory (DFT) were employed to investigate the structural, electronic, magnetic, mechanical, optical, and thermoelectric properties of the 5d-based double Perovskite oxides Ba2AlTMO6 (TM = W, Re, and Os). The results reveal that all three compounds exhibit a stable ferromagnetic (FM) ground state within the cubic Fm-3m symmetry. Structural and thermodynamic stabilities were confirmed through comprehensive assessments using the Goldschmidt tolerance factor (tG), octahedral factor (mu), modified tolerance factor (tau), and formation energies (Delta Ef). The absence of imaginary frequencies in phonon spectra and compliance with elastic constant criteria further substantiate the stability of these materials. Mechanical property evaluations suggest ductility and pronounced anisotropy in all three compounds. Band structure analyses, performed using the Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange potential and the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional, confirm their half-metallic ferromagnetic (HMF) nature. Optical investigations reveal significant absorption, refractive index, extinction coefficient, and reflectivity features in the energy range of 0-13 eV, indicating strong interactions in the UV region. Thermoelectric properties, assessed using the BoltzTraP code, indicate low thermal conductivities and figure-of-merit (ZT) values close to 1 at room temperature, demonstrating excellent thermoelectric performance. The unique combination of half-metallic ferromagnetism, strong UV absorption, and superior thermoelectric quality makes Ba2AlTMO6 (TM = W, Re, Os) highly promising for spintronic, optoelectronic, and thermoelectric applications.

引用

页数：22