Charge-density patching method for unconventional semiconductor binary systems
Charge-density patching method for unconventional semiconductor binary systems Unconventional semiconductor alloys exhibit many unusual features and are under intensive studies recently. However, as initio methods cannot be applied directly to these systems due to their large sizes. In this work, a motif based charge patching method is introduced to generate the ab initio quality charge densities for these large systems. The resulting eigen energies are almost the same as the original ab initio eigen energies (with 20-50 meV errors).
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