density of states of bulk CaCl2

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shkeshke
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density of states of bulk CaCl2

#1 Post by shkeshke » Thu Oct 24, 2019 4:41 am

Hi,

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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Re: density of states of bulk CaCl2

#2 Post by admin » Thu Nov 07, 2019 8:05 am

Bonding of Ca is dominated by s and p component. A large admixture of d orbitals
is a geometry dependent effect appearing in bent structures with sd-hybridization,
cf. e.g. J. Chem. Phys. 94(1991)1360

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