Electronic structure of cerium monopnictides under pressure

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Abstract
The electronic structures of the cerium monopnictides CeN, CeP, CeAs, CeSb and CeBi are calculated within the self-interaction-corrected local-spin-density approximation. This method allows for a description of the Ce f electrons as either localized or delocalized, thus providing a unified scheme to describe the large-volume ground states characterized by trivalent Ce ions as well as the low-volume high-pressure phases with tetravalent Ce ions. The structural phase transitions observed in CeP, CeAs, CeSb and CeBi are well described within this theory, as are the antiferromagnetic structures and semimetallic characteristics. The trends of the series may be understood in terms of the increasing localization of the f electron with increasing nuclear charge of the ligand.