1972/03/14 by R. C. Birtcher, Peter W. Deutsch, J. F. Wendelken +1 · 20 citations
Chemistry · Physics and Astronomy · Materials Science · #Inorganic Fluorides and Related Compounds #Advanced Chemical Physics Studies #Luminescence Properties of Advanced Materials #Valence (chemistry) #Valence band #Linear combination of atomic orbitals #Chemistry #Atomic physics #Condensed matter physics #Physics #Computational chemistry #Band gap #Quantum mechanics #Density functional theory
paper · pdf · doi:10.1088/0022-3719/5/5/008
published in Journal of Physics C Solid State Physics 5(5), 562-566 (IOP Publishing)
openalex publication_date 1972/03/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
The present authors give calculations for the valence states of AgF using the LCAO method, in a way used previously by Bassani, Knox and Fowler (1965) for AgCl and AgBr. The exchange-correlation potential of Robinson, Bassani, Knox and Schrieffer (1962) is used. It is seen that the peculiar features of the AgF measurements can be understood since the Ag + 4d valence band is found to lie above the F - 2p valence band, and is hence the highest occupied band.