My Community

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

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