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Ab initio total energy calculations have been carried out to study pressure-induced wurtzite and zinc-blende to rocksalt phase transformation in AlN and GaN. The effects of d electrons on the phase transition pressure and pressure coefficients of band gap have been studied. It is shown that the presence of Ga 3d electrons do have a certain effect on the transition pressure, while other factors such...
First-principles calculations based on density functional theory have been carried out to determine the atomic structure and electronic properties of the Si(100)2×1–Li and Ge(100)2×1–Li adsorption systems at 1.0 monolayer (ML) coverage. For the Si(100)2×1–Li chemisorption system, the lowest energetic configuration is that one Li atom resides at the T3′ (which is displaced along the positive y-axis...
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