Abstract
We report electronic, optical, and structural properties of rocksalt CdO as obtained from first-principle calculations with both the Tran-Blaha modified Becke-Johnson potential using linearized augmented planewave method in WIEN2k and local density approximation (LDA) potential using the LDA Bagayoko-Zhao-Williams-Ekuma-Franklin (BZW-EF) method in implementing the linear combination of Gaussian orbitals. The results are discussed in relation to existing experimental data, particularly to the Burstein–Moss effect.
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