Abstract

The electronic and optical properties of BaB₂O₄ (BBO) and LiB₃O₅ (LBO) have been computed from first principles using the ab initio pseudofunction energy band method.¹ Exchange and correlation are incorporated by the local density approximation. Our pseudofunction basis set for BBO is the sp3 functions with decaying tails for each Ba atom in the unit cell, and two sets of sp³ functions, one set with decaying tails and the other set with oscillatory tails, for each B and O atom in the unit cell. The computed band gaps are 4.56 eV vs the experimental value of 6.43 Ev for BBO and 6.90 eV vs 7.78 eV for LBO. The underestimation of band-gap energy is expected with the local density approximation.

© 1992 Optical Society of America