Electronic Band Structure and Madelung Potential Study of the Nickelates La2NiO4, La3Ni2O7, and La4Ni3O10

D. K. Seo, W. Liang, M. H. Whangbo, Z. Zhang, M. Greenblatt

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Abstract

Tight-binding electronic band structures and Madelung potentials were calculated for La2NiO4, La3Ni2O7, and La4Ni3O10 to examine why a metal-to-metal transition occurs in the nickelate Ln4Ni3O10 (Ln = La, Nd, Pr). La4Ni3O10 and La3Ni2O7 are each found to have two hidden one-dimensional (1D) Fermi surfaces, which suggests that both compounds should possess a charge density wave instability. Factors leading to hidden 1D Fermi surfaces in the eg block bands of the nickelates were discussed.

Original languageEnglish
Pages (from-to)6396-6400
Number of pages5
JournalInorganic Chemistry
Volume35
Issue number22
Publication statusPublished - Dec 1 1996

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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