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(a–c) CaTe and (d–f) MgTe in Rocksalt, Wurtzite, and Zinc blende structures. In CaTe the ground state is Rocksalt, whereas in MgTe it is Wurtzite. In Rocksalt and Zinc blende structures, for both compounds, the three 5p-orbitals are degenerate. However, the 5p-orbital splitting (into 5pz and 5px,y) is more pronounced in CaTe, relative to MgTe. Data shown for DFT-PBEsol calculations using ultrasoft pseudopotentials.
