Theoretical Study of Spontaneous Polarization Behavior and Density Behavior of Ni-Doped LiMO3 (M˭Nb or Ta)

In this work we have studied by our theoretical approach a density and a spontaneous polarization behavior of the Ni-doped LiMO3(M˭Ta or Nb), according to the rate of Ni, the calculated values and the curves of the spontaneous polarization Ps and the density show that the mechanism of substitution of Ni in LiMO3 is described by two vacancy models: the first is [Li1−5x−3yMx−y Ni4y Δ4x][M]O3 for %N < 3 and the second one is [Li1+5x−13yNi5y−x Δ4 (2y−x)][M1−(x−y) Ni(x−y)] O3 for .