Study of half-metallic ferromagnetism and transport properties of Cs2XI6 (X = transition metals) for spintronic and energy harvesting applications

IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY
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Abstract

The double perovskites (DPs) are an emerging applicant for spintronic devices. In the present paper, the ferromagnetism, Curie temperature, and transport characteristics of Cs2XI6 (X = Ta, W, Re, Os) are controlled by the 5d-electrons of transition metal ions. The optimization curves indicate the stability of ferromagnetic states because the energy released in ferromagnetic states is greater than in antiferromagnetic states. The formation energy and phonons dispersion calculations confirmed thermodynamic and dynamic stabilities, while the Goldsmith tolerance factor ensured structural stability. The Heisenberg model and polarization density findings ensure ferromagnetism at high temperatures and 100 % spin polarization. Furthermore, the analysis of the band structures and density of states shows that half-metallic ferromagnetism has a major contribution from 5d-X and 5p-I states. The hybridization, double exchange model, exchange constants, and crystal field energies are also reported for the comprehensive study of the origin of ferromagnetism. Finally, the Seebeck coefficients, electrical and thermal conductivities, and thermoelectric power are illustrated comprehensively. The significant values of the figure of merit make these materials potential candidates for energy harvesting applications.
面向自旋电子和能量收集应用的 Cs2XI6(X = 过渡金属)半金属铁磁性和传输特性研究
双包晶石(DPs)是自旋电子器件的新兴应用领域。本文通过过渡金属离子的 5d 电子控制 Cs2XI6(X = Ta、W、Re、Os)的铁磁性、居里温度和传输特性。优化曲线表明铁磁态的稳定性,因为铁磁态释放的能量大于反铁磁态释放的能量。形成能和声子色散计算证实了热力学和动力学稳定性,而戈德史密斯公差系数则确保了结构稳定性。海森堡模型和极化密度结果确保了高温下的铁磁性和 100% 的自旋极化。此外,带状结构和态密度分析表明,半金属铁磁性主要来自 5d-X 和 5p-I 态。为全面研究铁磁性的起源,还报告了杂化、双交换模型、交换常数和晶体场能。最后,还全面阐述了塞贝克系数、电导率、热导率和热电功率。这些材料的显著优点使其成为能量收集应用的潜在候选材料。
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
Journal of Physics and Chemistry of Solids
Journal of Physics and Chemistry of Solids 工程技术-化学综合
CiteScore
7.80
自引率
2.50%
发文量
605
审稿时长
40 days
期刊介绍: The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.
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