Exploration of lead free half-metallic double perovskites Li2Mo(Cl/Br)6 for spintronic device: DFT-calculations

IF 3.9 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering B-advanced Functional Solid-state Materials Pub Date : 2024-10-23 DOI:10.1016/j.mseb.2024.117772

Wasif Tanveer , Syed Adeel Abbas , N.A. Noor , Bisma Ali , Sohail Mumtaz , Ihab Mohamed Moussa

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Abstract

The intrinsic spin of electrons has revolutionized the various aspects in the field of electronics, like data storage and quantum computing. Magnetic, structural, mechanical, transport and thermoelectric aspects of the Li₂Mo(Cl/Br)₆ double perovskites have been examined using the Wein2k and BoltzTraP code. These compounds having cubic structure with negative enthalpy of formation confirms their thermodynamic stability. The energy versus volume optimization for both ferromagnetic (FM) and antiferromagnetic phases (AFM) indicate AFM state due to greater release of energy in this configuration. Double exchange model p-d hybridization for partial density of states (PDOS) is investigated in band structures and half-metallicity feature is reported. The spin–orbit interaction with hybridization in d states of Mo and integral magnetic moment reveals strong spin polarization. The thermoelectric features (Seebeck coefficient, power factor, and figure of merit, electrical and thermal conductivities) have also been evaluated for utilization of these compounds in spintronics appliances.

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探索用于自旋电子器件的无铅半金属双包晶石 Li2Mo(Cl/Br)6：DFT 计算

电子的固有自旋给电子领域的各个方面带来了革命性的变化，如数据存储和量子计算。我们使用 Wein2k 和 BoltzTraP 代码对 Li2Mo(Cl/Br)6 双包晶石的磁性、结构、机械、传输和热电方面进行了研究。这些化合物具有负形成焓的立方结构，证实了其热力学稳定性。铁磁相（FM）和反铁磁相（AFM）的能量与体积优化结果表明，AFM 状态在这种构型下释放的能量更大。在能带结构中研究了部分态密度（PDOS）的双交换模型 p-d 杂化，并报告了半金属性特征。自旋轨道相互作用与 Mo 的 d 态杂化和积分磁矩揭示了强烈的自旋极化。此外，还评估了这些化合物的热电特性（塞贝克系数、功率因数、优点系数、电导率和热导率），以便在自旋电子设备中加以利用。

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

Materials Science and Engineering B-advanced Functional Solid-state Materials 工程技术-材料科学：综合

CiteScore

5.60

自引率

2.80%

发文量

481

审稿时长

3.5 months

期刊介绍： The journal provides an international medium for the publication of theoretical and experimental studies and reviews related to the electronic, electrochemical, ionic, magnetic, optical, and biosensing properties of solid state materials in bulk, thin film and particulate forms. Papers dealing with synthesis, processing, characterization, structure, physical properties and computational aspects of nano-crystalline, crystalline, amorphous and glassy forms of ceramics, semiconductors, layered insertion compounds, low-dimensional compounds and systems, fast-ion conductors, polymers and dielectrics are viewed as suitable for publication. Articles focused on nano-structured aspects of these advanced solid-state materials will also be considered suitable.