Electronic States and Optical Properties in Cubic Ice
Electronic States and Optical Properties in Cubic Ice
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DOI：
10.1103/physrevb.8.3009
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发表时间：
1973-09
影响因子：
3.7
通讯作者：
G. Parravicini;L. Resca
中科院分区：
文献类型：
--
作者：
G. Parravicini;L. Resca
用水分子轨道形成的Bloch和作为展开集，研究了完全极化立方冰的电子态。一个完整的对称性分析适合于非对称组的立方冰的简化模型。在布里渊区的高对称点和高对称线处得到了立方冰的能带结构。计算的能隙为7.8eV，与实验值符合得很好，对应于M 0型临界点k→= 0. M1型的临界点发生在点L的布里渊区被解释为负责在紫外光学常数在8.7 eV的强峰。在较高的能量（约15 eV）的宽吸收带被解释为由于从来自孤对轨道的价带到最低激发带的跃迁。
The electronic states of completely polarized cubic ice are studied using as an expansion set the Bloch sums formed with water molecular orbitals. A complete symmetry analysis appropriate for the nonsymmorphic group of cubic ice is given for a simplified model. The band structure of cubic ice is obtained at high-symmetry points and high-symmetry lines of the Brillouin zone. The calculated energy gap of 7.8 eV is in good agreement with experimental data and corresponds to a critical point of type M 0 at k→= 0. The critical points of type M 1 occurring at the point L of the Brillouin zone are interpreted as responsible for the strong peak in the ultraviolet optical constants at 8.7 eV. The broad absorption band at higher energy (≅ 15 eV) is interpreted as due to transitions from valence bands derived from lone-pair orbitals to the lowest excited bands.