density of states of bulk CaCl2

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density of states of bulk CaCl2

Postby shkeshke » Thu Oct 24, 2019 4:41 am


Recently, one of my students calculated the band structure and density of states of bulk CaCl2 using DFT/PBE/PAW,
the result shows major contributions from Ca d states in the valence bands,
which seems not reasonable, and previous results reported in the literature show only s, p components.
Comment and help are highly appreciated.

San-Huang Ke
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Joined: Sat Apr 29, 2017 1:02 pm

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