Abstract
In this paper, a 2m×2m supercell with a unique arrangement of the atoms is taken as the unit cell of the InMO3(ZnO)m systems. A new formation rule of the atomic structure for these systems is suggested. The In atoms occupy the octahedral sites to form InO2− layer. The M atoms in the MO(ZnO)m+ (M/Zn-O) slab located at the tetrahedral or trigonal bipyramidal sites are aligned along the [1¯10] direction of the hexagonal lattice, forming a stepped configuration with a bilateral symmetry. The zigzag boundary can be clearly identified in our simulated high-resolution transmission electron microscopy (HRTEM) images based on this structure, which shows a good agreement with the experimental results. This structure has the minimum formation energy compared with other reported models based on the total-energy calculations. All of the HRTEM experimental data can be well explained based on the model. It gives us a new point of view to understand and study these materials.
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