• PUSHPLATA SHUKLA

      Articles written in Pramana – Journal of Physics

    • Structural, electronic, elastic and magnetic properties of heavier $\rm{REIr}_{3}$ ($\rm{RE = Gd, Tb}$ and $\rm{Ho}$) intermetallic compounds

      PUSHPLATA SHUKLA SADHNA SINGH

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      We present results on the bonding nature, structural, electronic, magnetic and elastic properties of $\rm{REIr}_{3}$ ($\rm{RE = Gd, Tb}$ and $\rm{Ho}$) intermetallic compounds adopting simple cubic $\rm{AuCu_{3}}$-type structure obtained using the full-potential linearlised augmented plane wave (FP-LAPW) method based on density functional theory. The local spin density approximation (LSDA) with Hubbard parameter ($\rm{LSDA} +U$) has been used for exchange and correlation effects to get accurate results because of the presence of highly localised $4 f$ electrons of rare-earth $\rm{(RE) (RE = Gd, Tb}$ and $\rm{Ho}$) atoms. The calculated lattice parameter is found to be consistent with the experimental results. The calculated magnetic moments predict ferromagnetic behaviour of these compounds. The electronic and bonding properties have been solved in terms of band structure, density of states (DOS) and charge density plots. These results confirm the metallic nature of these compounds. The bonding appearances of these compounds have also been interpreted from charge density plots. The elastic constants, shear modulus and Cauchy’s pressure are computed and they reveal that $\rm{GdIr_{3}}$ and $\rm{TbIr_{3}}$ compounds are ductile while $\rm{HoIr_{3}}$ shows brittle character.

    • An investigation on the stability of the structural and electronic properties of $ErX_{3} (X = Ga, In\,and\,Sn)$ intermetallic compounds

      PUSHPLATA SHUKLA SADHNA SINGH SANKAR P SANYAL

      More Details Abstract Fulltext PDF

      First-principle computations on structural and electronic properties of cubic rare-earth $\rm{ErX_{3} (X = Ga, In\,and\,Sn)}$ intermetallic compounds have been accomplished using the full-potential linearised augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). For the exchange correlation, we used local spin density approximation (LSDA) plus Hubbard parameter $U (LSDA+U)$ approach because of the strong on-site Coulomb repulsion between the localised $\rm{RE}-4 f$ states. Calculated ground-state properties such as lattice constant ($a_{0}$) and other parameters with exchange correlation functional are found compatible with the experimental results. The electronic properties have been determined in terms of band structures, total and partial density of states (DOSs) and Fermi surfaces, which demonstrate the metallic behaviour of all the compounds. Also, the effect of Hubbard potential on this is discussed in detail. The bonding descriptions of these compounds have also been evaluated from charge density difference plots, which display the presence of metallic and mixed covalent–ionic bonding. The determined magnetic moments explain the ferromagnetic behaviour of these compounds.

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