Electronic structure and chemical bonding of δ-Bi2O3
Electronic structure and chemical bonding of δ-Bi2O3
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δ-Bi2O3的电子结构和化学键
DOI：
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发表时间：
1996
期刊：
影响因子：
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通讯作者：
V. Gubanov
中科院分区：
文献类型：
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作者：
N. Medvedeva;V. Zhukov;D. Novikov;V. Gubanov
采用线性LMTO方法（LMTO- asa）和全势LMTO方法（LMTO- fp）对两个空位取向在宽氧浓度范围内的近似重叠原子球的能带结构进行了计算。化学键的计算参数——结合能Ebin和电子-核系统的压力——表明，最稳定的化合物是每个细胞有两个空位，主要沿（111）方向排列。杂化Bi - O键较弱，主要是Bi -Bi键对δ-Bi2O3的结构稳定起作用。讨论了δ-Bi2O3带结构中半导体隙的形成机理。
The band structure of the fluorite-type δ-Bi2O3 was calculated by the linear LMTO methods in the approximation of overlapping atomic spheres using the basis set of orthogonal orbitals (LMTO-ASA) and by the full-potential LMTO method (LMTO-FP) for two vacancy orientations over a wide range of oxygen concentrations. The calculated parameters of chemical bonds—the binding energy Ebin and the pressure of the electron-nuclear system—show that the most stable compound is that with two vacancies per unit cell, oriented predominantly along the (111) direction. The hybrid Bi−O bonds are weak, and mostly the Bi−Bi bonds are responsible for the structural stabilization of δ-Bi2O3. The mechanism of the formation of a semiconductor gap in the band structure of δ-Bi2O3 is discussed.