MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678
Materials Physics
Auto-Generation of Corrugated Nonpolar Stoichiometric Slab Models
Yoyo HinumaTakashi KamachiNobutsugu Hamamoto
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2020 年 61 巻 1 号 p. 78-87

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Modelling of nonpolar surfaces is indispensable for first principles calculations to understand key surface properties, such as the surface energy and band edge positions including the ionization potential and electron affinity. An algorithm to generate nonpolar slab-and-vacuum models that require surface modification to attain stoichiometry was developed and outlined in this paper. Removal of half of the atoms in the outermost layers in a stripe pattern made possible auto-generation of many important nonpolar and stoichiometric slab-and-vacuum models including all spinel and perovskite aristotype surfaces. In addition, a computational procedure that assists the generation of step models was proposed that facilitates investigation of step edges that are often active reaction sites.

Fig. 2 Examples of generated ZnAl2O4 surface slabs. Red, blue, and grey balls indicate Zn, Al, and O, respectively. The surface orientation is (a–c) (111), (d) (100), (e) (110), and (f) (210), respectively. Fullsize Image
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© 2019 The Japan Institute of Metals and Materials
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