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5. Atomistic simulations and observations
The geometrical approach makes it possible to propose possible structures based on the study of "coincidence", i.e. symmetries. However, energetically favorable interface configurations can only be identified through a simulative approach to calculating the energy of a bicrystal.
The advantage of numerical simulations is that there are few restrictions on the type of joints studied. ,
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Atomistic simulations and observations
Electronic structure
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DOS-Deusity Of States
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