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Comparison of ground states of CdS supercells made by 8 cubic unit cells by DFT Tayade Nishant T.*, Arjunwadkar Purushottam R. Dept. of Physics, Govt. Institute of Science Nagpur, R.T. Road Civil Line, Nagpur-440001 (M.S.) India *Corresponding Author E-mail: nishanttayade@rediffmail.com
Online published on 2 June, 2018. Abstract The supercells made by eight unit cells of cubic CdS (supercell-8) and a single unit cell were comparatively analyzed for the ground state using density functional theory (DFT) and optimized its structure for the total energies and other parameters. Their density of states was studied comparatively. The slight variations in DOS and from it, its bandgaps were discussed. Supercell-8 and Supercell-1 are also compared using theoretical calculation to predict significant difference. Top Keywords DFT, CdS supercell, ground state of Semiconductor, Density of States of supercells, Quantum espresso. Top | |
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