探索用于自旋电子和热电应用的 Na2ReX6（X = Cl 和 Br）的铁磁半导体和传输特性

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL Chemical Physics Letters Pub Date : 2024-11-10 DOI:10.1016/j.cplett.2024.141748

Ghulam M. Mustafa , Muhammad Waseem , M. Ammar Yasir , N.A. Noor , Sohail Mumtaz , Shahid Atiq , Khalid M. Elhindi

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摘要

本研究利用 WIEN2k 代码探索了 Na2ReX6（X = Cl 和 Br）双包晶的铁磁半导体性质。晶格常数从 9.88 Å 增加到 10.52 Å，计算得出的弹性常数、泊松比和普氏比验证了它们的机械稳定性。此外，电子带结构显示出铁磁性半导体的性质，具有 3.8 和 3.0 eV 的较大带隙，磁矩值为 3.0 μB，适合其自旋电子应用。它们的 ZT 值分别为 0.75 和 0.76，说明它们具有热电应用的潜力。

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Exploring the ferromagnetic semiconducting and transport properties of Na2ReX6 (X = Cl and Br) for spintronic and thermoelectric applications

This study explores the ferromagnetic semiconducting nature of Na₂ReX₆ (X = Cl and Br) double perovskites utilizing WIEN2k code. The lattice constant increases from 9.88, and 10.52 Å, and computed elastic constants, Poisson, and Pugh’s ratio validate their mechanical stability. In addition, the electronic band structure demonstrates a ferromagnetic semiconducting nature with a large band gap of 3.8 and 3.0 eV, and the value of the magnetic moment is witnessed as 3.0 μ_B which is suitable for their spintronic applications. The ZT value is noticed as 0.75 and 0.76 illustrating their potential for thermoelectric applications.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.