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  • Created 29 Jun 2010

Building a ternary random alloy structure

  1. Ross Maspero

    Hi,

    I am currently trying to build a dilute GaAs Bi structure however as far as I could work out, the only way of doing this to create a Ga BiAs structure where BiAs is a single atom with a weighted average of the individual As and Bi atom parameters. I ran a band structure calculation on this structure for varying bismide concentrations and it is not accurate enough for what I would like to calculate.

    Could someone let me know if there is a way that I can build a structure where Bi atoms physically replace As atoms? If there is no way, where is the best place to start when writing code to do so.

    Thank you for any help

    Ross

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