Browsing by Author "Évarestov, Robert A."
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Use of site symmetry in supercell models of defective crystals: Polarons in CeO2
Évarestov, Robert A.; Gryaznov, D.; Arrigoni, Marco; Kotomin, Eugene A.; Chesnokov, Andrei; Maier, Joachim (Royal Society of Chemistry, 2017)In supercell calculations of defective crystals, it is common to place a point defect or vacancy in the atomic position with the highest possible point symmetry. Then, the initial atomic structure is often arbitrary distorted ...