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Abstract: First-principles modeling of a GeO2-Ge001 interface reveals that sixfoldGeO2, which is derived from cristobalite and is different from rutile,dramatically reduces the lattice mismatch at the interface and is much morestable than the conventional fourfold interface. Since the grain boundarybetween fourfold and sixfold GeO2 is unstable, the sixfold GeO2 forms a largegrain at the interface. On the contrary, a comparative study with SiO2demonstrates that SiO2 maintains a fourfold structure. The sixfold GeO2-Geinterface is shown to be a consequence of the ground-state phase of GeO2. Inaddition, the electronic structure calculation reveals that sixfold GeO2 at theinterface shifts the valence band maximum far from the interface toward theconduction band.



Author: Shoichiro Saito, Tomoya Ono

Source: https://arxiv.org/







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