Band structure of solid o-H2: a simplified KKR approach

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Abstract
The electronic band structure of FCC ortho-hydrogen is computed, using a nonselfconsistent KKR method and spherically averaged molecules. A comparison is made between three different local exchange and correlation potentials, due respectively to Slater (1963), Kohn and Sham (1965), and Lundqvist and Lundqvist (1972). The analysis shows that the latter (which includes correlation effects) is more appropriate to the present case. The valence band is found to be about 0.3eV narrower than the one recently obtained by Gomez et al (1973). A possible explanation for the discrepancy is given. The first conduction band shows a strong s-p hybridization, and the average band gap is of the order of the excitation energy to the first two excited electronic states B1 Sigma u+ and c3 Pi u, of the free molecule.