First-principles Calculations to Investigate Structural and Magnetic Phase Stability, Magnetic, Electronic, Elastic and Thermoelectric Properties of Binary Intermetallics PrB₂ (B = Cr, Mn and Fe)

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发表日期：

2025年7月30日

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Murad Murad,
Zahid Ali,
Shabana Naz

摘要

Physical properties of stable polytypic Laves phase binary intermetallics PrB₂ (B = Cr, Mn and Fe) are investigated through DFT. The determined stable polytypic phases structural parameters reveal that PrCr₂ and PrMn₂ are stable in hexagonal and and PrFe₂ stable in cubic phase respectively and are consistent with experiments. The electron charge density plots show the hybrid metallic-covalent bond between Pr and B in these intermetallics. The ground state magnetic phase optimizations and magnetic susceptibilities suggest that all the understudy compounds are stable ferromagnetic phases. The electronic and electrical properties of these intermetallics confirm their metallic nature. The analysis of electrical resistivities reveal that PrCr₂ is a good conductor among the series. In addition, the computed elastic parameters demonstrate the mechanical stability of each polytypic phase; furthermore, these intermetallics are elastically anisotropic and incompressible.

Graphical Abstract

First-principles Calculations to Investigate Structural and Magnetic Phase Stability, Magnetic, Electronic, Elastic and Thermoelectric Properties of Binary Intermetallics PrB2 (B = Cr, Mn and Fe)

摘要

First-principles Calculations to Investigate Structural and Magnetic Phase Stability, Magnetic, Electronic, Elastic and Thermoelectric Properties of Binary Intermetallics PrB₂ (B = Cr, Mn and Fe)