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Mat. Res. Soc. Symp. Proc. Vol. 581 © 2000 Materials Research Society

VARIBLE-CHARGE INTERATOMIC POTENTIAL FOR TiO 2 We consider a charge-neutral system composed of NTi titanium and No (=2N.0 for TiO 2) oxygen atoms with masses {mi} and charges {qie} located at {7 I (i = 1,2,....NTi + NO). The total potential-energy Epot is modeled as composed of four terms: (1) Epot= Eiatom(q,)+ _V7s(rj;q,,qj)+_V•(rij)+ EAVjT' (,j;q,,q 1 ). i

i--00>, rigid ions -- S---00>-

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