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Dear all, can XPS give information about the position of dopants? Thanks.
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In output of CASTEP population calculation, there are Mulliken analysis and Hirshfeld analysis, both show values of spin of atoms. These values are not the same. So which one should we use to...
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Spin polarized calculations for a material can give different band structures and energy gaps for up and down spins. However, CASTEP in some cases gives an energy gap value corresponding to an...
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