Simulation of core-level binding energy shifts in germanium-doped lead telluride crystalsстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:To simulate the changes in core-level binding energies in germanium-doped lead telluride, cluster calculations of the changes in the electrostatic potential at the corresponding centers have been performed. Different locations of the Ge atom in the crystal bulk have been considered: near vacancies, near another dopant site, and near the surface. For calculating the potential in the clusters that model the bulk and the surface of the lead telluride crystal (c-PbTe), the electron density obtained in the framework of the Hartree-Fock and hybrid density functional theory (DFT) methods has been used.