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cond-mat.mtrl-sci2025
Geometry, electronic structure, and optical properties of boron cages: A first-principles DFT study
Kashinath T. Chavan, Ihsan Boustani, Alok Shukla
A systematic study of the structural, electronic, and optical properties of cage-like boron clusters, with the number of constituent atoms ranging from 20 to 122, has been carried…
cond-mat.mtrl-sci2021★ 13 cited
Half-Metallicity in Smallest Cage-like Cluster of CdTe with Doping of Transition Metal Atoms
Kashinath Tukaram Chavan, Sharat Chandra, Anjali Kshirsagar
We report first principles theory based electronic structure studies of a semiconducting stoichiometric cage-like Cd9Te9 cluster. Substantial changes are observed in the electronic…