Exploring the magneto-optic, thermoelectric, and electronic properties of Ba2GdXO6 (X = Nb, & U) double perovskites by employing the DFT approach

IF 2.2 4区 化学 Q2 Engineering
Ahmad Ali, Qaiser Rafiq, Gulzar Khan, Sardar Sikandar Hayat, Sikander Azam, Muhammad Aamer, Musarat Amina
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引用次数: 0

Abstract

The thermoelectric, magneto-optic, and electronic characteristics of the materials Ba2GdXO6 (X = Nb, & U) have been computed, using first principles investigations. The GGA + U potential approximation is used to predict the ground state characteristics of the materials. The materials are found to have a stable crystallographic structure by obtaining the tolerance factor in the cubic (Fm-3 m) symmetries. They are also found to be thermodynamically and dynamically stable. The electronic band structures suggest that the Ba2GdNbO6 is direct band gap semiconducting with band gaps of 2.3 eV (spin up) and 2.5 eV (spin down) and the half-metallic nature of Ba2GdUO6. The DOS predicts the magnetic nature of the materials. The integral values 7 (µB) and 8 (µB) of total magnetic moments of Ba2GdNbO6 and Ba2GdUO6, respectively, support the ferromagnetic nature of the materials. The ferromagnetic nature of the material was determined by analyzing the energy–volume optimization curve at the most stable configuration, in comparison with the antiferromagnetic (AFM) and non-magnetic (NM) phases. The optical characteristics, including the real and imaginary parts of the dielectric functions, along with other optical parameters, have been computed and discussed to understand the optical behavior of the materials. The overall ZT and PF analysis of the materials suggests that the Ba2GdUO6 shows excellent thermoelectric performance as compared to the Ba2GdNbO6 material. The thermoelectric, magneto-optic, and electronic characteristics of the materials Ba2GdXO6 (X = Nb, U) have been computed using first principles investigations. The GGA + U potential approximation is employed to predict the ground state characteristics, while the main focus remains on GGA + U. However, band gap values were also calculated using the HSE06 functional, yielding 5.358 eV for Ba2GdNbO6 (spin up), 5.384 eV for Ba₂GdNbO₆ (spin down), 4.420 eV for Ba₂GdUO₆ (spin up), and 3.891 eV for Ba₂GdUO₆ (spin down), confirming that these materials are direct band gap semiconductors. The materials demonstrate a stable crystallographic structure within cubic (Fm-3 m) symmetries, verified by tolerance factor calculations, indicating thermodynamic and dynamic stability. The electronic band structures classify Ba2GdNbO6 as a direct band gap semiconductor, while Ba₂GdUO₆ exhibits half-metallic behavior. The DOS analysis further suggests the magnetic nature of the materials, with total magnetic moments of 7 µB and 8 µB for Ba2GdNbO6 and Ba2GdUO6, respectively, supporting their ferromagnetic character. This ferromagnetic nature is confirmed by energy–volume optimization, where ferromagnetic configurations show greater stability compared to antiferromagnetic (AFM) and non-magnetic (NM) phases. Optical properties, including the real and imaginary parts of the dielectric functions, along with other optical parameters, have been calculated to elucidate the materials’ optical behavior. The ZT and power factor (PF) analyses indicate that Ba2GdUO6 exhibits superior thermoelectric performance compared to Ba2GdNbO6

利用第一原理研究计算了 Ba2GdXO6(X = Nb、& U)材料的热电、磁光和电子特性。GGA + U 势近似用于预测材料的基态特性。通过获得立方(Fm-3 m)对称性的公差因子,发现这些材料具有稳定的晶体结构。它们还具有热力学和动力学稳定性。电子带结构表明,Ba2GdNbO6 是直接带隙半导体,带隙为 2.3 eV(自旋向上)和 2.5 eV(自旋向下),Ba2GdUO6 具有半金属性质。DOS 预测了材料的磁性。Ba2GdNbO6 和 Ba2GdUO6 的总磁矩积分值分别为 7 (µB) 和 8 (µB) ,支持材料的铁磁性。通过分析最稳定构型的能量-体积优化曲线,并与反铁磁性(AFM)和非磁性(NM)相比较,确定了材料的铁磁性。为了了解材料的光学行为,我们计算并讨论了光学特性,包括介电函数的实部和虚部,以及其他光学参数。材料的总体 ZT 和 PF 分析表明,与 Ba2GdNbO6 材料相比,Ba2GdUO6 材料具有优异的热电性能。利用第一原理研究计算了 Ba2GdXO6(X = Nb、U)材料的热电、磁光和电子特性。我们采用 GGA + U 电位近似来预测基态特性,而主要重点仍然是 GGA + U。358 eV,Ba₂GdNbO₆(自旋上升)为 5.384 eV,Ba₂GdUO₆(自旋上升)为 4.420 eV,Ba₂GdUO₆(自旋下降)为 3.891 eV,证实这些材料是直接带隙半导体。这些材料在立方(Fm-3 m)对称性范围内显示出稳定的晶体结构,并通过公差因子计算得到验证,表明其具有热力学和动力学稳定性。电子带结构将 Ba2GdNbO6 定义为直接带隙半导体,而 Ba₂GdUO₆ 则表现出半金属特性。DOS 分析进一步表明了这些材料的磁性,Ba2GdNbO6 和 Ba2GdUO6 的总磁矩分别为 7 µB 和 8 µB,支持其铁磁性。能量-体积优化证实了这种铁磁性,与反铁磁(AFM)和非磁性(NM)相相比,铁磁构型显示出更大的稳定性。为了阐明材料的光学特性,我们计算了介电函数的实部和虚部以及其他光学参数。ZT 和功率因数 (PF) 分析表明,与 Ba2GdNbO6 相比,Ba2GdUO6 具有更优越的热电性能。
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
Chemical Papers
Chemical Papers Chemical Engineering-General Chemical Engineering
CiteScore
3.30
自引率
4.50%
发文量
590
期刊介绍: Chemical Papers is a peer-reviewed, international journal devoted to basic and applied chemical research. It has a broad scope covering the chemical sciences, but favors interdisciplinary research and studies that bring chemistry together with other disciplines.
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