ELECTRONIC-STRUCTURES OF BAB2O4 AND LIB3O5

被引:32
|
作者
HSU, WY
KASOWSKI, RV
机构
[1] Du Pont Central Research and Development, Wilmington
关键词
D O I
10.1063/1.352841
中图分类号
O59 [应用物理学];
学科分类号
摘要
The electronic bands of BaB2O4 (BBO) and LiB3O5 (LBO) have been computed from first principles using the ab initio pseudofunction method. Optical conductivities and densities of states in good agreement with optical measurements and x-ray photoemission are obtained. The gap in BBO results from the borate group to the Ba. In LBO, the gap is from a fourfold coordinated borate to a threefold coordinated borate. This suggests that cluster calculations based on the borate groups alone is a reasonable approximation for LBO, but not for BBO.
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页码:4101 / 4103
页数:3
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