Theory of the electronic and magnetic structure of cerium pnictides under pressure

The electronic structures of the cerium pnictides CeN, CeP, CeAs, CeSb and CeBi are calculated within the self-interaction corrected local-spin density approximation. This method allows a description of the Ce f-electrons as either localized or delocalized. We find that the isostructural phase transition in CeP is associated with the delocalization of the f-electron under pressure. Similar structural phase transitions in CeAs, CeSb and CeBi are also well described by this theory. Moreover, in agreement with recent experiments we obtain a very low carrier type-I antiferromagnetic groundstate for CeP and CeSb. (C) 1997 Elsevier Science Ltd.