Effects of rare earth element Ce on structural, electronic, magnetic and optical properties of CeYFeO (x ​= ​0.0625, 0.125): ab initio study

This paper presents a theoretical exploration of the electronic, structural, and mechanical attributes inherent in three rare-earth-free intermetallic compounds, namely, MnTi, MnZr, and MnHf. Employing density functional theory (DFT) calculations with the Implementation of projector augmented wave (PAW); our investigation adopts the supercell approach to meticulously determine the structural and mechanical properties of these materials. The findings reveal that MnTi and MnZr exhibit intrinsic ductility, positioning them as viable contenders for applications demanding high-strength structures. In contrast, MnHf demonstrates mechanical instability. This study provides promising insights into the mechanical characteristics of MnTi and MnZr, underscoring their potential as sustainable structural materials, given the abundance and non-toxic nature of their constituents. The research findings presented herein contribute to the understanding of rare-earth-free intermetallics, offering valuable information for applications in materials science and engineering.

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Effects of rare earth element Ce on structural, electronic, magnetic and optical properties of CeYFeO (x = 0.0625, 0.125): ab initio study

Cited by 2 publications

References 65 publications

Ab-initio study of structural, electronic, phonon, X-ray spectroscopy, and the optoelectronic properties of D-block metals (Cr, Mn, Co, and Ni) substitution of barium oxide based-perovskites

Ab-initio study of structural, electronic, phonon, X-ray spectroscopy, and the optoelectronic properties of D-block metals (Cr, Mn, Co, and Ni) substitution of barium oxide based-perovskites

Unveiling ductile, rare-earth-free structural materials: A DFT exploration of MnTi and MnZr

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Effects of rare earth element Ce on structural, electronic, magnetic and optical properties of CeYFeO (x ​= ​0.0625, 0.125): ab initio study

Cited by 2 publications

References 65 publications

Ab-initio study of structural, electronic, phonon, X-ray spectroscopy, and the optoelectronic properties of D-block metals (Cr, Mn, Co, and Ni) substitution of barium oxide based-perovskites

Ab-initio study of structural, electronic, phonon, X-ray spectroscopy, and the optoelectronic properties of D-block metals (Cr, Mn, Co, and Ni) substitution of barium oxide based-perovskites

Unveiling ductile, rare-earth-free structural materials: A DFT exploration of MnTi and MnZr

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Product

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Effects of rare earth element Ce on structural, electronic, magnetic and optical properties of CeYFeO (x = 0.0625, 0.125): ab initio study