Structural, Elastic, Electronic, Magnetic, and Thermoelectric Characteristics of MgEu2X4 (X = S, Se) Spinel Compounds: Ab-Initio Calculations,Physica Status Solidi (B) - Basic Solid State Physics

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Structural, Elastic, Electronic, Magnetic, and Thermoelectric Characteristics of MgEu2X4 (X = S, Se) Spinel Compounds: Ab-Initio Calculations
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2022-07-27 , DOI: 10.1002/pssb.202200191
Ahmad A. Mousa ₁ , Said M. Al Azar ₂ , Saber Sâad Essaoud _{3,

4} , K. Berarma _{5,

6} , Aymen Awad ₇ , Nada T. Mahmoud ₈ , Emad K. Jaradat ₉ , Mohammed S. Abu-Jafar ₁₀

Affiliation

The structural, elastic, electronic, magnetic, and thermoelectric properties of MgEu₂X₄ (X = S and Se) spinel compounds are investigated computationally. Calculations are performed using the full-potential linearized augmented plane wave (FP-LAPW) method within the Perdew, Burke, and Ernzerhof generalized gradient approximation (PBE-GGA), GGA + U, and modified Becke–Johnson (mBJ-GGA) approximations. The band structure and density of states results from the three exchange-correlation approximation methods (mBJ, GGA + U, and PBE) show that these spinel compounds are fully spin-polarized. Also, they possess a half-metallic character in the spin-down channel with a direct bandgap (Γ–Γ) of about 3.44, 2.712, and 2.472 eV for MgEu₂S₄ and 2.89, 2.285, and 2.017 eV for MgEu₂Se₄, respectively. The formation of both compounds is energetically favorable based on the results of the total energy and cohesive energy calculations. Furthermore, the two compounds are chemically and mechanically stable, as concluded from cohesive energy and elastic calculations. The elastic calculations reveal that both spinel compounds are ductile materials. The ionic bonds are predominant. The quasi-harmonic model has also been used to investigate the influences of temperature and pressure on thermal characteristics. The thermoelectric behavior is studied using the BoltzTraP code. Both systems show good thermoelectric properties for the spin-down channel.

中文翻译：

MgEu2X4 (X = S, Se) 尖晶石化合物的结构、弹性、电子、磁性和热电特性：Ab-Initio 计算

_{计算研究了 MgEu 2} X ₄ (X = S 和 Se) 尖晶石化合物的结构、弹性、电子、磁性和热电特性。使用 Perdew、Burke 和 Ernzerhof 广义梯度近似 (PBE-GGA)、GGA + U 和改进的 Becke-Johnson (mBJ-GGA) 近似中的全势线性增强平面波 (FP-LAPW) 方法执行计算. 由三种交换相关近似方法（mBJ、GGA + U 和 PBE）得出的能带结构和态密度表明，这些尖晶石化合物是完全自旋极化的。此外，它们在自旋向下通道中具有半金属特性，MgEu ₂ S _{4的直接带隙 (Γ–Γ) 约为 3.44、2.712 和 2.472 eV}_{MgEu 2} Se ₄分别为 2.89、2.285 和 2.017 eV 。基于总能量和内聚能计算的结果，这两种化合物的形成在能量上是有利的。此外，从内聚能和弹性计算得出的结论是，这两种化合物在化学和机械上都是稳定的。弹性计算表明，两种尖晶石化合物都是韧性材料。离子键占主导地位。准谐波模型也被用于研究温度和压力对热特性的影响。使用 BoltzTraP 代码研究热电行为。两种系统都显示出良好的自旋下降通道热电特性。

更新日期：2022-07-27

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