Phys. Rev. B 43, 9228–9237 (1991)Ab initio band-structure calculations for alkaline-earth oxides and sulfidesReceived 28 September 1990; published in the issue dated 15 April 1991 The electronic structure of the oxides and sulfides of Mg, Ca, and Sr is computed with use of the self-consistent Hartree-Fock method including correlation. Energy-band structure and density of states are presented and discussed in context with the available experimental and theoretical studies. Our results predict that these materials (except MgS) are direct-band-gap materials. © 1991 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.43.9228
DOI:
10.1103/PhysRevB.43.9228
PACS:
71.25.Tn, 78.20.-e
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