Nature of Doped Electrons in Nd_<2-x>Ce_xCuO_4: Electronic Band Structures of Nd_2CuO_4 Type M_2CuO_4(M=La,Ce and Th)

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One-electron energy band structures for La.Cu0., Ce.Cu0. and Th.Cu0. with theNd.CuO. type crystal structure were calculated by the self-consistent APW methodwith the local density approximation. The bonding-antibonding splitting between theCu 3d(x'-y') and 0 2p states on the Cub. plane makes a pair of sub-bands. InLa.Cu0., the Fermi energy cuts the middle of antibonding band resulting in the halffilled band. By replacing La with tetravalent Th, the Cu 3d states raise due to the increase in the number of Cu 3d electron but the bonding band made from Th6d(3z' -r') state falls down. In Ce.CuO., the Fermi energy cuts the bottom of 4fbands. To raise the 4f states, a correction is introduced to the Ce potential and thenCe becomes nearly tetravalent resulting in similar band structure to that of ThzCu0..'d3 2 2) j.lBy COIISI ernng the strong correlatuon 111 the Cu d(x - y state, t e doped e ectronsin Nd. .M,Cub. (M = Ce, Th) are thought to be injected into the M d(3z' - r') bonding band.band theory, high T. superconductor, Nd. .Ce.CuO., Nd. .Th.Cu0.,NdzCuO3 type crystal structure, La.Cu0., Ce.Cu0., Th.Cu0.
社団法人日本物理学会の論文
1990-06-15