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Quasiparticle Energies and Band Gaps in Graphene Nanoribbons The energy gap calculated within the SIC is close to experimental data while one calculated without the SIC is about 1 eV smaller than the experimental data.
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We implemented a self-interaction correction (SIC) into first-principles calculation code to go beyond local density approximation and applied it to CuAlO2. The energy gap of CuAlO2 increases through the structural transition due to the enhanced covalency of Cu 3d and O 2p states. Our simulation shows that CuAlO2 transforms from a delafossite structure to a leaning delafossite structure at 60 GPa. Nakanishi, Akitaka Katayama-Yoshida, Hiroshiīy using first-principles calculations, we studied the energy gaps of delafossite CuAlO2: (1) pressure dependence and (2) self-interaction correction (SIC). Theoretical study of band gap in CuAlO2: Pressure dependence and self-interaction correction The energy gap calculated within the SIC expands and is close to experimental data. Our simulation shows that the valence band width calculated within the SIC is narrower than that calculated without the SIC because the SIC makes the d-band potential deeper. Looking for something specific in this course? The Resource Index compiles links to most course resources in a single page.Self-Interaction Corrected Electronic Structure and Energy Gap of CuAlO2 beyond Local Density Approximation
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> Download from Internet Archive (MP4 - 141MB)
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We discuss the concept of a fictitious force as well as the hazards in using them.Ĭomputer-generated free body diagrams for a moving elevator. In week 4, we practice using free body diagrams to help us find equations of motion.