Electronic structures and linear optics of A < inf> 2 B < inf> 2 O < inf> 5 (A = Mg, Ca, Sr) pyroborates
Document Type
Article
Publication Date
12-1-2000
Abstract
The electronic structure and linear optical properties of the pyroborate A2B2O5 (A = Mg, Ca, Sr) compounds are reported here. These compounds, which crystallize with four formula units in the monoclinic space group P21/c, are modeled in terms of the cluster units (A2B2O5)2. The calculated electronic structures show that the top of the valence band consists of mostly the O-2p orbitals and the bottom of the conduction band consists of cationic orbitals. The dynamic refractive indices of these pyroborates are obtained in the framework of the INDO/SCI approximation together with the sum-over-states method. It is found that the refractive index increases with an increase of alkaline-earth cationic radius for pyroborates, and the charge-transfer for O2- anion orbitals to A2+ cation orbitals appears to provide a significant contribution to the linear polarizability of these compounds.
Publication Title
Chemistry of Materials
Recommended Citation
Cheng, W.,
Zhang, H.,
Zheng, F.,
Chen, J.,
Zhang, Q.,
&
Pandey, R.
(2000).
Electronic structures and linear optics of A < inf> 2 B < inf> 2 O < inf> 5 (A = Mg, Ca, Sr) pyroborates.
Chemistry of Materials,
12(12), 3591-3594.
http://doi.org/10.1021/cm000188l
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/7889