Band offsets in heterojunctions formed by oxides with cubic perovskite structure
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A number of recent discoveries on heterostructures formed by oxides suggest the emergence of a new direction in microelectronics, the oxide electronics. In the present work, band offsets in nine heterojunctions formed by titanates, zirconates, and niobates with the cubic perovskite structure are calculated from first principles. The effect of strain in contacting oxides on their energy structure; the GW corrections to the band edge positions resulting from many-body effects; and the conduction band edge splitting resulting from spinorbit coupling are consistently taken into account. It is shown that the neglect of the many-body effects can cause errors in the determination of the band offsets, reaching 0.36 eV. The fundamental inapplicability of the transitivity rule often used to determine the band offsets in heterojunctions by comparing the band offsets in a pair of heterojunctions formed by the components of the heterojunction under study with a third common component is demonstrated. The cause of the inapplicability is explained.
KeywordsBand Edge Orbit Coupling Conduction Band Edge Energy Band Diagram Valence Band Edge
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