Calculation of self-energy corrected band structure of rhombohedral LiNbO3
- 1 February 1995
- journal article
- research article
- Published by Informa UK Limited in Ferroelectrics
- Vol. 164 (1), 225-230
- https://doi.org/10.1080/00150199508221845
Abstract
The band structure of LiNbO3 in the rhombohedral structure has been calculated by a first-principles method. An approximate k-dependent and energy-dependent self-energy correction scheme is applied to the LDA result. It is shown that the band gap in LiNbO3 is approximately direct. The self energy correction enlarges the gap by 36% to 3.56 eV, in good agreement with measurement.Keywords
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