Exploring the Multifaceted Properties of Sr-Filled Skutterudite: A Comprehensive Study of Structural, Mechanical, Electronic, Magnetic, Curie Temperature, Thermal, and Transport Characteristics via Density Functional Theory

IF 3.9 3区 化学 Q2 POLYMER SCIENCE Journal of Inorganic and Organometallic Polymers and Materials Pub Date : 2024-08-14 DOI:10.1007/s10904-024-03081-9
Poorva Nayak, Dinesh C. Gupta
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Abstract

In this study, we present a comprehensive exploration of the intrinsic properties of SrFe4X12 (where X = Ge, P) filled skutterudite using density functional theory (DFT) simulations within the Wien2k framework. Our investigation encompasses structural, mechanical, electronic, magnetic, thermal, and transport properties, providing a holistic understanding of these materials. First, we rigorously evaluate the structural stability of SrFe4X12 through ground-state energy calculations obtained from structural optimizations. Our results indicate a preference for a stable ferromagnetic phase over competing non-magnetic phases. Moving to electronic properties, we employ a combination of computational schemes, including Generalized Gradient Approximation (GGA) and Trans-Bhalla modified Becke Johnson (TB-mBJ), revealing intriguing metallic behaviour. Specifically, spin-up channels exhibit metallic behaviour while spin-down channels display, metallic behaviour. Furthermore, spin-polarized band structures unveil a net magnetism of 8.53 µB & 5.83 µB, highlighting the potential for spintronics applications. Mechanical stability, crucial for practical applications, is characterized by ductility, indicating the compounds’ ability to deform without fracturing under stress. Finally, we investigate transport and thermal properties, offering insights into the materials’ conductivity and heat dissipation characteristics. Overall, our study provides a comprehensive understanding of the multifaceted properties of SrFe4X12-filled Skutterudite, paving the way for their potential applications in various fields.

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探索硒填充沸石的多方面特性:通过密度泛函理论全面研究结构、机械、电子、磁性、居里温度、热和传输特性
在本研究中,我们利用 Wien2k 框架内的密度泛函理论(DFT)模拟,对填充钙钛矿的 SrFe4X12(其中 X = Ge、P)的内在特性进行了全面探索。我们的研究涵盖了结构、机械、电子、磁性、热和传输特性,从而提供了对这些材料的整体理解。首先,我们通过结构优化获得的基态能量计算严格评估了 SrFe4X12 的结构稳定性。我们的研究结果表明,稳定的铁磁相要优于竞争的非磁性相。至于电子特性,我们采用了多种计算方案,包括广义梯度逼近(GGA)和跨巴拉修正贝克-约翰逊(TB-mBJ),揭示了耐人寻味的金属行为。具体来说,自旋上升通道表现出金属行为,而自旋下降通道则表现出金属行为。此外,自旋极化带结构揭示了 8.53 µB & 5.83 µB 的净磁性,凸显了自旋电子学应用的潜力。机械稳定性对实际应用至关重要,其特点是具有延展性,表明化合物能够在应力作用下变形而不断裂。最后,我们还研究了传输和热特性,深入了解了材料的导电性和散热特性。总之,我们的研究提供了对填充钙钛矿(SrFe4X12)多方面特性的全面了解,为它们在各个领域的潜在应用铺平了道路。
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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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