Abstract
The structural, electronic and elastic properties of heavy rare-earth based RENi2 (RE = Dy, Ho and Er) Laves phase compounds, have been investigated using first-principle calculations. The local spin density approximation (LSDA) with Hubbard parameter (LSDA + U) has been used for exchange and correlation effect. Calculated ground state properties such as lattice constants are in good agreement with pervious reported results. The calculated magnetic moments predict the ferromagnetic behavior of these compounds which agree well with available experimental data. The electronic band structures display the metallic nature of these compounds. The bonding features of these compounds have been also analyzed from charge density plots. The elastic constants along with mechanical properties are calculated for these compounds.
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