半金属 Ga2NbX6(X = Cl,Br)变体过氧化物的结构、弹性、机械、磁性、电子和热电特性的第一性原理研究

IF 3.9 3区 化学 Q2 POLYMER SCIENCE Journal of Inorganic and Organometallic Polymers and Materials Pub Date : 2024-08-29 DOI:10.1007/s10904-024-03364-1
Samiullah Khan, Zakirullah Khan, Malak Azmat Ali, Tahani A. Alrebdi, M. Musa Saad H.-E., Najeeb Ur Rahman
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引用次数: 0

摘要

我们采用密度泛函理论方案对半金属变体包晶 Ga2NbX6(X = Cl、Br)进行了研究。在 Wien2k 计算机模拟软件包中,通过全电位线性化增强平面波法计算了各种特性,如结构、弹性、机械电子、磁性和热电特性。从形成能、公差因子和声子正频率的值来看,这两种包晶都是稳定的。此外,弹性常数也证实了其机械稳定性。机械性能证实了这两种变体包晶的延展性。电子特性表明,这些化合物在自旋上升态为金属,在自旋下降态为半导体。根据计算,这两种化合物的磁矩均为 1 µB,主要与铌原子有关。100% 的自旋极化性有利于将 Ga2NbX6 变体包晶石用于基于自旋电子的应用。此外,计算得出的自旋相关热电性能也有利于这两种包晶石的自旋塞贝克效应。
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First-Principles Study of Structural, Elastic, Mechanical, Magnetic, Electronic and Thermoelectric Properties of Half Metallic Ga2NbX6 (X = Cl, Br) Variant Perovskites

We present the study of half metallic variant perovskites Ga2NbX6 (X = Cl, Br) using the scheme of the density functional theory. Various features such as, structural, elastic, mechanical electronic, magnetic and thermoelectric properties were calculated through full-potential linearized augmented plane wave method in the computer simulation package of Wien2k. Both the perovskites were found to be stable from values of formation energy, tolerance factor and positive frequencies of phonons. In addition, the mechanical stability was confirmed from elastic constants. The mechanical properties confirmed ductile nature of both variant perovskites. The electronic properties showed that these compounds were metallic in spin up state and semiconductor in spin down state. The magnetic moments were calculated as 1 µB for both the compounds majorly associated with the Nb atom. The 100% spin polarizibility favors the use of Ga2NbX6 variant perovskites for spintronic based applications. Moreover, the calculated spin dependent thermoelectric properties favored both perovskites for the spin Seebeck effect.

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来源期刊
CiteScore
8.30
自引率
7.50%
发文量
335
审稿时长
1.8 months
期刊介绍: Journal of Inorganic and Organometallic Polymers and Materials [JIOP or JIOPM] is a comprehensive resource for reports on the latest theoretical and experimental research. This bimonthly journal encompasses a broad range of synthetic and natural substances which contain main group, transition, and inner transition elements. The publication includes fully peer-reviewed original papers and shorter communications, as well as topical review papers that address the synthesis, characterization, evaluation, and phenomena of inorganic and organometallic polymers, materials, and supramolecular systems.
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