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机译:General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
Univ Cambridge;
Univ Napoli Federico II;
Peking Univ;
TOTAL-ENERGY CALCULATIONS; AB-INITIO CALCULATIONS; AUXILIARY BASIS-SETS; FITTING BASIS-SETS; ELECTRONIC-STRUCTURE; BAND-GAP; SURFACE; RUTILE; ATOMS; TIO2;