Abstract
We investigate ZnO, CdO, and MgO oxides crystallizing in rocksalt, wurtzite, and zincblende structures. Whereas in MgO calculations, the conventional LDA-1/2 method is employed through a self-energy potential , the shallow bands in ZnO and CdO are treated through an increased amplitude of to modulate the self-energy of the states to place them in the quasiparticle position. The LDA+-1/2 scheme is applied to calculate band structures and electronic density of states of ZnO and CdO. We compare the results with those of more sophisticated quasiparticle calculations and experiments. We demonstrate that this new LDA+-1/2 method reaches accuracy comparable to state-of-the-art methods, opening a door to study more complex systems containing shallow core electrons to the prize of LDA studies.
4 More- Received 26 October 2016
DOI:https://doi.org/10.1103/PhysRevB.95.045126
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