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The newly found ternary compound NdNiMg 5 has been studied within DFT based methodologies. Results of cohesive energy, charge transfers, elastic constants and electron localized function mapping as well as electronic structure and bonding properties have been compared with those of isostructural binary NdNi. The calculation results have shown that Mg substructures interlayering NdNi – like...
Hydrogenation of CeIrAl, leading to CeIrAlH 2 , induces both changes of the crystal and electronic structure that we address within the density functional theory. The ab initio positioning of hydrogen leads to its coordination within Ce 3 Ir tetrahedra and allows reproducing and interpreting the experimental findings of a Ce valence change from intermediate to trivalent in CeIrAlH...
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