Structural, mechanical and optical properties of lead-free ferromagnetic Ca2MnMoO6 double perovskite for advanced optoelectronic applications

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-08-19 DOI:10.1016/j.chemphys.2025.112911

Shazia , Salhah Hamed Alrefaee , Abhinav Kumar , Hanen Karamti , Naila Mukhtar , N. Ismaylova , Naseem Akhter , Fida Rehman , Vineet Tirth , Ali Algahtani , Abid Zaman

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Abstract

In this study, we systematically investigate the structural, electronic, mechanical and optical properties of the double perovskite oxide Ca₂MnMoO₆ using first principles calculations. The material crystallizes in a stable cubic phase with space group Fm3m. The obtained lattice constants are found to be 8.48 Å. The dynamic and thermodynamic stability are confirmed by phonon dispersion curve and molecular dynamic simulation. Magnetic ground state analysis reveals that the ferromagnetic (FM) configuration is energetically favorable over antiferromagnetic (AFM) configuration (AFM). Electronic band structure analysis indicate that material have half metallic behavior. In spin up case the material has band gap of 1.3 eV while in spin down case it is metallic. Furthermore, elastic constants are computed to ensure the mechanical stability and found that it is mechanically stable. Optical analysis reveals that high static dielectric constant and strong absorption in the visible to ultraviolet region. Furthermore, the reflectivity reaches up to 77 % around 8.9 eV, highlighting potential for UV reflective applications. These findings suggest that Ca₂MnMoO₆ is a promising candidate for spintronic and optoelectronic device applications.

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用于先进光电应用的无铅铁磁Ca2MnMoO6双钙钛矿的结构、力学和光学性质

在本研究中，我们使用第一性原理计算系统地研究了双钙钛矿氧化物Ca2MnMoO6的结构、电子、机械和光学性质。该材料以空间基为Fm3m的稳定立方相结晶。得到的晶格常数为8.48 Å。通过声子色散曲线和分子动力学模拟证实了其动力学和热力学稳定性。磁基态分析表明，铁磁（FM）结构在能量上优于反铁磁（AFM）结构（AFM）。电子能带结构分析表明材料具有半金属性质。在自旋向上的情况下，材料的带隙为1.3 eV，而在自旋向下的情况下，材料是金属。通过计算弹性常数来保证结构的力学稳定性，得到了结构的力学稳定性。光学分析表明，该材料具有较高的静态介电常数和较强的可见光至紫外吸收。此外，反射率高达77%，约8.9 eV，突出了紫外线反射应用的潜力。这些发现表明，Ca2MnMoO6是自旋电子和光电子器件应用的有前途的候选者。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.