Density of states and the problem of Sm valence |
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Authors: | IN Yakovkin |
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Institution: | Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev 03028, Ukraine |
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Abstract: | Density of states for Sm metal has been calculated in DFT/GGA approximation using the same treatment for f and s-d bands. It is concluded that the 4f electrons of Sm must be considered as valence electrons, not shallow core states. Therefore the 4f-5d transition cannot change the valence of Sm, which may be characterized (if necessary) by the sum of all electrons in the s-d-f valence bands. The possibility of alternative interpretation of UPS spectra of Sm adsorbed films is illustrated by calculations of DOS (density of states) for oxygen-contaminated Sm crystal. |
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Keywords: | Samarium Valence Density of states DFT calculations |
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