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(a) Graphiticlike sheet of ZnO optimized from the surfaces in wurtzite structure and (b) atomic geometry of the optimized 9-ZZnONR without edge passivation. The number stands for the width of the ribbons and the rectangular box indicates the supercell. The red (deep) and gray (light) colors represent O and Zn atoms, respectively.
(a) Band structure and PDOS of 8-ZZnONR, (b) spin density, and (c) charge density of band a at the gamma point in the spin-up channel.
(a) Magnetic moment per unit cell, (b) band gap in spin-up channel, and (c) half-metal gap of ZZnONR-ZnH with different widths.
(a) Band structure and PDOS of 8-ZZnONR-ZnH, (b) spin density, and (c) charge density of spin-up band a at the gamma point.
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