Electronic Band Structure and Madelung Potential Study of the Nickelates La(2)NiO(4), La(3)Ni(2)O(7), and La(4)Ni(3)O(10).
Tight-binding electronic band structures and Madelung potentials were calculated for La(2)NiO(4), La(3)Ni(2)O(7), and La(4)Ni(3)O(10) to examine why a metal-to-metal transition occurs in the nickelate Ln(4)Ni(3)O(10) (Ln = La, Nd, Pr). La(4)Ni(3)O(10) and La(3)Ni(2)O(7) 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 e(g) block bands of the nickelates were discussed.
Seo
D.-K.
DK
Departments of Chemistry, North Carolina State University, Raleigh, North Carolina 27695-8204, and Rutgers-The State University of New Jersey, Piscataway, New Jersey 08855.
Liang
W.
W
Whangbo
M.-H.
MH
Zhang
Z.
Z
Greenblatt
M.
M