Re掺杂FeMnP0.67A0.33 (A=Ga和Ge)的结构、电子和力学性能:DFT研究

Gabriel Kipkemei Chirchir, Winfred Mueni Mulwa, Bamidele Ibrahim Adetunji
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引用次数: 0

摘要

利用密度泛函理论(DFT)在广义梯度近似下研究了Re掺杂FeMnP0.67A0.33 (A= Ga和Ge)的结构、电子和力学性能,如Quantum ESPRESSO代码所示。优化后的结构参数和导出的晶格参数与其他计算和可实现的实验结果一致。计算得到的独立弹性常数证实了所研究材料的力学稳定性。计算得到的泊松比和皮尤比以及柯西压力验证了FeMn0.67Re0.33P0.67Ga0.33是所研究化合物中最具延展性的。体积模量、剪切模量和杨氏模量的计算值分别证实了所研究材料的高粘结强度、硬度和刚度。因此,所考虑的四种化合物可能适合工业应用。结果表明,与其他化合物相比,FeMn0.67Re0.33P0.67Ga0.33化合物具有更好的延展性和机械稳定性。这是FeMnP0.67Ge0.33、FeMnP0.67Ga0.33、FeMn0.67Re0.33P0.67Ge0.33和FeMn0.67Re0.33P0.67Ga0.33化合物弹性性能的首次定性计算预测,有待实验验证。计算的态电子密度证实了Re_2p态在单体细胞中位于传导带(CB),而Re_3d态在超级单体细胞中占主导地位。掺杂化合物的结果不能与实验或计算结果进行比较,因为据我们所知,这还没有做到。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Structural, Electronic and Mechanical Properties of Re Doped FeMnP0.67A0.33 (A=Ga and Ge): A DFT Study
The structural, electronic and mechanical properties of Re doped FeMnP0.67A0.33 (A= Ga and Ge) were examined by use of density functional theory (DFT) within the generalized gradient approximations as demonstrated in Quantum ESPRESSO code. The optimized structural parameters as well as derived lattice parameters are in consistent with other computational and achievable experimental results. The computed independent elastic constants confirm the mechanical stability of the investigated materials. The computed Poisson’s and Pugh’s ratios as well as Cauchy pressure, verify that FeMn0.67Re0.33P0.67Ga0.33 is the most ductile among the studied compounds. The calculated values of bulk modulus, shear modulus and Young’s modulus confirm high values of bond strength, hardness and stiffness of the investigated materials respectively. Therefore, the four compounds considered may be appropriate for industrial applications. The results report that FeMn0.67Re0.33P0.67Ga0.33 compound is more ductile and mechanically stable compared to other investigated compounds. This is the first qualitative computational prediction of the elastic properties of FeMnP0.67Ge0.33, FeMnP0.67Ga0.33, FeMn0.67Re0.33P0.67Ge0.33 and FeMn0.67Re0.33P0.67Ga0.33 compounds and this awaits experimental ratification. The calculated electronic density of states confirms that the Re_2p states are located in the conduction band (CB) in the unite cell while Re_3d dominate the CB in the supercell. Results from the doped compounds could not be compared with experimental or computational findings because to the best of our knowledge, this has not been done.
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