Electronic structure of La monopnictides

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Abstract
The one-electron energy band structure for YSb and a series of La pnictides, i.e. LaN, LaP, LaAs and LaSb, which attract particular interest as a proper reference material for the study of various anomalous properties of Ce pnictides, is calculated self-consistently by an APW method with the local-spin-density approximation exchange potential. In all La pnictides, narrow 4f bands lie a few eV above the Fermi energy, and distort the valence band appreciably. The calculated bands are metallic for all pnictides, though the density of states at the Fermi energy for LaN is far smaller than for other pnictides, in qualitative agreement with the observed transition from a semiconductor to a metal through the La pnictides. The calculated density of states at the Fermi energy for all pnictides except LaN agrees quantitatively well with the experimental result. The calculated valence band density of states for each La pnictide accounts qualitatively well for the valence band part of the recent experimental XPS spectrum of the corresponding Ce pnictide.