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  • What is the chemical potential of an element in a compound from DFT if the system is not assumed to be in equilibrium with any external reservoir? Can a compound be considered naturally “Li-poor” simply because it contains a relatively small fraction of Li atoms, when if it is not equilibrated with Li metal?
    Ibix
    Ibix
    Welcome to PF. You've posted this question on your profile, which won't be seen by many people and where replies can't exceed about 500 characters. Go to the PF front page and go into an appropriate forum (this one, I suspect), click the "Post thread" button, and post there instead. Include what background reading you've already done to provide context for answers.
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    Likes   Reactions: berkeman
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    mdtsakir
    Thank you! I have done it.
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