Inorganic Chemistry, Vol.35, No.22, 6396-6400, 1996
Electronic Band-Structure and Madelung Potential Study of the Nickelates La2Nio4, La3Ni2O7, and La4Ni3O10
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 Ln(4)Ni(3)O(10) (Ln = Ea, 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 e(g), block bands of the nickelates were discussed.
Keywords:TRANSITION-METAL DICHALCOGENIDES;ANTIFERROMAGNETIC FORM-FACTOR;CHARGE-DENSITY WAVES;LA-NI-O;INSULATOR-TRANSITION;K2NIF4 STRUCTURE;OXIDES;TEMPERATURE;SYSTEM;NDNIO3