A DFT calculation of electronic structures, magnetic, and thermoelectric properties of the new equiatomic quaternary Heusler alloy RuTiCrSi

IF 2.3 3区化学 Q3 CHEMISTRY, PHYSICAL

International Journal of Quantum Chemistry Pub Date : 2024-04-12 DOI:10.1002/qua.27371

Samiha Dergal, Samah Al-Qaisi, Habib Rached, Abdellah Ouerdane

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Abstract

The stabilities, mechanical, electronic, and magnetic properties of the new equiatomic quaternary Heusler alloy (EQHA) RuTiCrSi were investigated using the Kohn-Sham DFT (KS-DFT) calculations within the generalized gradient approach (GGA), the modified version of the exchange potential introduced by Becke and Johnson in addition to the GGA (mBJ-GGA), and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. The ground-state equilibrium energy reveals that the ferromagnetic with type 2 structure is the more stable. The RuTiCrSi is energetically, mechanically, and dynamically stable. The calculated self-consistent total magnetic moment is 2 μB and agrees well with the Slater-Pauling rule of $M_{t} = (Z_{t} - 24)$ . The electronic structure results from mBJ-GGA and HSE06 functionals show a half-metallic behavior. A high Curie temperature is obtained using the mean-field approximation. The thermoelectric response was calculated using the semi-classical Boltzmann transport equation under constant relaxation time. The maximum value of Seebeck coefficient is observed at the ambient temperature of $741 μV K^{- 1}$ . It was also observed that the power factor increases significantly as temperature rises. Therefore, the new EQHA RuTiCrSi seems to be a potential candidate for spintronic thermoelectric applications.

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新型等原子四元 Heusler 合金 RuTiCrSi 的电子结构、磁性和热电特性的 DFT 计算

利用广义梯度法（GGA）中的 Kohn-Sham DFT（KS-DFT）计算、Becke 和 Johnson 在 GGA 之外引入的修正版交换势（mBJ-GGA）以及 Heyd-Scuseria-Ernzerhof （HSE06）混合函数，研究了新型等原子四价 Heusler 合金（EQHA）RuTiCrSi 的稳定性、力学、电子和磁学性质。基态平衡能量表明，具有 2 型结构的铁磁性更稳定。RuTiCrSi 在能量、机械和动力学上都很稳定。计算得到的自洽总磁矩为 2 μB，与 Slater-Pauling 规则 M t = Z t - 24 $$ {M}_{mathrm{t}}=\left|{Z}_{mathrm{t}}-24\right| $$ 非常吻合。mBJ-GGA 和 HSE06 函数得出的电子结构结果显示了半金属行为。利用均场近似法得到了较高的居里温度。在恒定弛豫时间下，利用半经典波尔兹曼输运方程计算了热电响应。在 741 μV K - 1 $$ 741\\upmu \mathrm{V}\ {\mathrm{K}}^{-1} $$ 的环境温度下观察到了塞贝克系数的最大值。还可以观察到，功率因数会随着温度的升高而显著增加。因此，新的 EQHA RuTiCrSi 似乎是自旋电子热电应用的潜在候选材料。

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来源期刊

International Journal of Quantum Chemistry 化学-数学跨学科应用

CiteScore

4.70

自引率

4.50%

发文量

185

审稿时长

2 months

期刊介绍： Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.

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