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In this work, accurate ab initio total-energy calculations were performed using the full-potential linearized augmented plane-wave (FP-LAPW) method to investigate the equilibrium structural, electronic, elastic and optical properties of doped and pristine Cu3N. The lattice parameters of Cu3NLa (4.299Å) and Cu3NCe (4.246Å) were found to be larger than that of Cu3N (3.834Å), indicating that the doped...
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