Self-consistent electronic structures of magnetic semiconductors by a discrete variational calculation. I. Ferromagnetic spinels, Cd and Cd
- 15 July 1980
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 22 (2), 872-879
- https://doi.org/10.1103/physrevb.22.872
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.
Keywords
This publication has 13 references indexed in Scilit:
- Electronic band structures of semiconducting ferromagnetic spinels CdCr2S4and CdCr2Se4Journal of Physics C: Solid State Physics, 1980
- Discrete Variational Xα Cluster Calculations. II. Application to the Surface Electronic Structure of MgOJournal of the Physics Society Japan, 1978
- Discrete Variational Xα Cluster Calculations. I. Application to Metal ClustersJournal of the Physics Society Japan, 1978
- Ground-state electronic properties of diamond in the local-density formalismPhysical Review B, 1977
- Calculations of molecular ionization energies using a self-consistent-charge Hartree–Fock–Slater methodThe Journal of Chemical Physics, 1976
- Polarized Neutron Diffraction Study of CoS2. I Magnetic Moment Distribution of CoS2Journal of the Physics Society Japan, 1976
- An efficient numerical multicenter basis set for molecular orbital calculations: Application to FeCl4The Journal of Chemical Physics, 1973
- Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedureChemical Physics, 1973
- Discrete Variational Method for the Energy-Band Problem with General Crystal PotentialsPhysical Review B, 1970
- Electronic Population Analysis on LCAO–MO Molecular Wave Functions. IThe Journal of Chemical Physics, 1955