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(Color online) Schematic plot of total energy vs volume for host and host+vacancy. ΔE means the energy difference between host and host+vacancy.
(Color online) Differential electron density plots for (a) BN and (b) ZnO, respectively. The dark balls denote B (Zn) atoms, while light ones are N (O) atoms.
(Color online) The plots of total energy as a function of lattice strain for (a) BN and (b) ZnO, respectively. The energy of structures without strain is taken as reference. (c) and (d) are the plots of formation energy as a functional of lattice strain for BN and ZnO, respectively.
(Color online) Atomic displacment (indicated by solid arrows) of BN and ZnO by creating cation-vacancies. The dark balls mean B (Zn) atoms, while light ones are N (O) atoms.
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