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We have performed electronic state calculations to clarify the initial stageof the oxidation of the Si- and C-faces in 4H-SiC based on thedensity-functional theory. We investigate how each Si and C atomic site isoxidized on C- and Si-face, and explore most probable reaction pathways,corresponding energy barriers, and possible defects generated during theoxidation. We have found that carbon annihilation process is different betweenon Si- and on C-face, and this difference causes different defects ininterface; In C-face case, (1), carbon atoms are dissociated directly from thesubstrate as CO molecules. (2), after CO dissociation, 3-fold coordinatedoxygen atoms (called Y-lid) are observed at the interface. (3), high density ofC-dangling bonds can remain at the interface. In Si-face case, (1), C atomsinevitably form carbon nano clusters (composed of a few atoms) in interface toreduce the number of dangling bonds there. Moreover, we have found that thecarbon nano clusters are composed of not only single but also double chemicalbonds. (2), We have observed that CO molecules are dissociated from the carbonnano clusters in MD simulations. Furthermore, we have investigated whetherH$_2$ and NO molecules react with the defects found in this study.

Mechanisms of initial oxidation of 4H-SiC (0001) and (000$\bar{1}$) surfaces unraveled by first-principles calculations