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All calculations on ZnO are carried out based on the DFT and plane-wave pseudopotential methods, which are implemented in the First-principles
calculation programme CASTEP code. The electronic exchange and correlation functions are treated within DFT via generalized gradient approximation (GGA) with the Perdew-Wang functional.[17]Interactions of
electrons with ion cores are represented by the ultra-soft pseudopotential. Electronic states of Zn 3d and O 2s are treated as valence states because their orbit energies are relatively high. According to the special quasirandom structures (SQS) approach,[18]the BexZn1-xO structures can be obtained by...
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