Abstract
Using first principles calculations with local density approximation (LDA) andLDA+U methods, we present a detailed theoretical study of reactive gas combinations(O2,N2,CH4,and CHF3) for the etching processes of CoO(001) surfaces. The calculation results showthat the best possible gas combinations for the etching process containCH4. Despite differences in the intermediate state total energies predicted by thetwo methods, the favorable results in the final state lead to the same reactionproducts.
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