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

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

Research output: Contribution to journalArticle

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Abstract

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
Pages (from-to)15660-15668
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume59
Issue number24
Publication statusPublished - Dec 1 1999

Fingerprint

Group 5A compounds
thermoelectric materials
Nickel
Rare earths
Electronic structure
rare earth elements
nickel
Semiconductor materials
electronic structure
Fermions
Valence bands
Conduction bands
Band structure
Density functional theory
valence
heavy fermion systems
Energy gap
conduction bands
plane waves
density functional theory

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Electronic structure of rare-earth nickel pnictides : Narrow-gap thermoelectric materials. / Larson, P.; Mahanti, S. D.; Sportouch, Sandrine; Kanatzidis, Mercouri G.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 59, No. 24, 01.12.1999, p. 15660-15668.

Research output: Contribution to journalArticle

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