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应用第一原理的密度泛函方法 ,研究钙钛矿型过渡金属氧化物HoNiO3的电子结构 .HoNiO3在正交结构 (空间群为Pbnm)和单斜结构 (空间群为P2 1 n)的电子密度图表明Ni在正交相中只存在Ni3+ 一种组态 ,而在单斜相中则存在Ni( 3-δ) + 和Ni( 3+δ) + 两种不同的组态 .电荷歧化特征值δ可由Ni3d电子态密度中非键t2g部分反映 .通过t2g态密度在正交和单斜相的相对变化 ,可以算得δ值为 0 34± 0 0 1.
The electronic structure of HoNiO3 perovskite transition metal oxide is studied by using the first principle of density functional theory. The electron density of HoNiO3 in orthorhombic structure (space group Pbnm) and monoclinic structure (space group P2 1n) The graph shows that Ni has only one Ni3 + configuration in the orthorhombic phase and two different configurations of Ni (3-δ) + and Ni (3 + δ) + in the monoclinic phase. The charge-disaggregation eigenvalues δ can be partially reflected by the non-bond t2g in the electron density of Ni3d, and δ can be calculated as 0 34 ± 0 0 1 by the relative change of the density of t2g in both orthorhombic and monoclinic phases.