You can consult a paper by Prof. Van de Walle:
http://jap.aip.org/resource/1/japiau/v95/i8/p3851_s1
Hope this helps.
Formation Energy of Cr2O3
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superyoyo
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Formation Energy of Cr2O3
Last edited by superyoyo on Sat Nov 12, 2011 11:48 am, edited 1 time in total.
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support_vasp
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Re: Formation Energy of Cr2O3
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