Electronic structure of rare-earth nickel pnictides: Narrow-gap thermoelectric materials

P. Larson*, S. D. Mahanti, Sandrine Sportouch, Mercouri Kanatzidis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

124 Scopus citations


We have studied the electronic structure of a class of half-Heusler compounds MNiPn, where M is Y, La, Lu, Yb, and Pn is a pnicogen As, Sb, Bi. All these systems excepting Yb are narrow-gap semiconductors and are potential candidates for high-performance thermoelectric materials. The Yb system shows heavy fermion characteristics. Calculations were carried out within density-functional theory (generalized gradient approximation) using self-consistent full-potential linearized augmented plane-wave method. Comparison of the electronic structures of isoelectronic systems YNiSb and ZrNiSn, another narrow-gap semiconductor, brings out the role of hybridization on the energy gap formation. We also find that in YNiPn systems, the gap narrows as we go from As to Bi, a result of relativistic lowering of the Pn valence s band and its influence on the lowest conduction band. Our band-structure results for YbNiSb differs drastically from a previous calculation using a different method, but agrees closely with a similar mixed valence system YbPtBi.

Original languageEnglish (US)
Pages (from-to)15660-15668
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number24
StatePublished - 1999

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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