Geometry and electronic structure of [0001]/(1230) Σ = 7 symmetric tilt boundary in ZnO
作者： Fumiyasu Oba , Isao Tanaka , Shigeto R. Nishitani , Hirohiko Adachi , Ben Slater
DOI: 10.1080/01418610008212136
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摘要: Abstract The [0001]/(1 230) ∑ = 7 symmetric tilt boundary in ZnO has been investigated by a combination of static lattice and first-principles molecular orbital calculations. Four types stable geometries with energies approximately 1.5Jm−2 were obtained the electronic structures derived are discussed comparatively those bulk (1010) surface. In configuration lowest energy, there small open channels at core but all ions have preserved fourfold coordination. structure resembles that bulk, regardless presence channels, no remarkable interfacial states observed. configurations higher energy relatively large some adjacent to reduced threefold Local similar surface valence condu...
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