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In this paper, we explore the structural, electronic and optical properties of ZnX and CdX (X=S, Se and Te) compounds in the two-dimensional (2D) graphene-like structure using the full potential augmented plane waves plus local orbitals (FP-APW+lo) method. Unlike their bulk phase, they are optically inactive because of their indirect band gap nature except CdS and ZnS. These two compounds maintain...
DFT is used to study various transition metal based ceramics LiAA′O6 (A = Nb, Ta, and A′ = W, Mo) in tetragonal phase with space group 421 m (No. 113). The calculated structural and geometrical parameters are found in closed agreement with the experiments. Electronic clouds explain the chemical bonding and reveal that Li atom occupy central position and form ionic bond. Other bonds in these compounds...
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