Abstract
The electronic band structures of ferromagnetic Cd and Cd are self-consistently calculated by using the discrete variational method. The general features of the band structures are quite similar between sulfide and selenide; each structure consists of relatively narrow valence bands, fairly wide conduction bands, and very narrow bands. The and bands for up spin lie in the energy region near the top of the valence bands and around the bottom of the lowest conduction band, respectively, and both bands for down spin fall in the conduction bands. The maximum point of the valence bands has symmetry for both compounds, and the minimum point of the conduction band has for sulfide and for selenide. The fundamental energy gap at the point is 2.6 eV for sulfide and 2.3 eV for selenide. The spin polarization of the orbitals of Cr is about 3.5, in which 0.5 comes from the components mixed with the valence bands, while the spin polarization of the outermost orbitals of chalcogen ion has the opposite sign, the magnitude of which is about 0.3.
- Received 29 January 1980
DOI:https://doi.org/10.1103/PhysRevB.22.872
©1980 American Physical Society