Electronic band structure and Madelung potential study of the nickelates La{sub 2}NiO{sub 4}, La{sub 3}Ni{sub 2}O{sub 7}, and La{sub 4}Ni{sub 3}O{sub 10}
- North Carolina State Univ., Raleigh (United States)
- State Univ of New Jersey, Piscataway (United States)
Tight-binding electronic band structures and Madelung potentials were calculated for La{sub 3}NiO{sub 4}, La{sub 3}Ni{sub 2}O{sub 7}, and La{sub 4}Ni{sub 3}O{sub 10} to examine why a metal-to-metal transition occurs in the nickelate Ln{sub 4}Ni{sub 3}O{sub 10} (Ln = La, Nd, Pr). La{sub 4}Ni{sub 3}O{sub 10} and La{sub 3}Ni{sub 2}O{sub 7} are each found to have two hidden one-dimensional (1D) Fermi surfaces, which suggests that both compounds should posses a charge density wave instability. Factors leading to hidden 1D Fermi surfaces in the e{sub g} block bands of the nickelates were discussed.
- DOE Contract Number:
- FG05-86ER45259
- OSTI ID:
- 401755
- Journal Information:
- Inorganic Chemistry, Vol. 35, Issue 22; Other Information: PBD: 23 Oct 1996
- Country of Publication:
- United States
- Language:
- English
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