Magnetic, half-metallicity, electronic, elastic, and thermodynamic studies of new lead-free halide double perovskites Cs2GdAuCl6: Ab-initio analysis

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2025-07-30 DOI:10.1016/j.ssc.2025.116091

A. Natik , A. Bouhmouche , H. Hamouda , R. Moubah , Y. Arba , F. Khelfaoui , H. Zaari , H. Lassri , M. Abid , B. Harradi

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Abstract

We explore the structural, electronic, magnetic, optical, elastic, and thermodynamic properties of lead-free double perovskite Cs₂GdAuCl₆ using density functional theory (DFT). The material crystallizes in a cubic phase (Fm-3m) with a formation energy of −1.82 eV/atom. It exhibits half-metallicity, with a 1.7 eV band gap in the spin-down channel and metallic behavior in the spin-up direction. A total magnetic moment of 7 μB per formula unit is obtained, mainly due to the Gd atom with a ferromagnetic order. The optical analysis yields a static dielectric constant of ε₁(0) = 3.32 and a refractive index of n(0) = 1.82, making the compound suitable for optoelectronic applications. Elastic constants C₁₁ = 52.10 GPa, C₁₂ = 27.46 GPa, and C₄₄ = 9.67 GPa confirm mechanical stability, with a B/G ratio of 2.43, indicating ductile behavior, and a Zener anisotropy factor of 0.79, highlighting moderate elastic anisotropy. Thermodynamic properties calculated using the quasi-harmonic Debye model shows that at 300 K, the specific heats are C_v = 244.2 J/mol·K and C_p = 258.1 J/mol·K, demonstrating good thermal stability.

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新型无铅卤化物双钙钛矿Cs2GdAuCl6的磁性、半金属性、电子、弹性和热力学研究：Ab-initio分析

利用密度泛函理论（DFT）研究了无铅双钙钛矿Cs2GdAuCl6的结构、电子、磁性、光学、弹性和热力学性质。该材料以立方相（Fm-3m）结晶，形成能为−1.82 eV/原子。它具有半金属性，在自旋向下通道具有1.7 eV的带隙，在自旋向上方向具有金属性。得到的总磁矩为7 μB /公式单位，这主要是由于Gd原子具有铁磁序。光学分析表明，该化合物的静态介电常数ε1(0) = 3.32，折射率n(0) = 1.82，适合光电应用。弹性常数C11 = 52.10 GPa、C12 = 27.46 GPa和C44 = 9.67 GPa证实了其力学稳定性，B/G比为2.43，表明其具有延性；齐纳各向异性系数为0.79，表明其具有中等弹性各向异性。利用准调和Debye模型计算的热力学性质表明，在300 K时，比热Cv = 244.2 J/mol·K, Cp = 258.1 J/mol·K，具有良好的热稳定性。

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.