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Recalculations of Madelung Potentials and Polarisabilities of Ions in Stoichiometric Rutile (TiO 2 )
Author(s) -
Iguchi E.,
Sawatari H.,
Tilley R. J. D.
Publication year - 1980
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221010135
Subject(s) - madelung constant , rutile , ion , ionic bonding , stoichiometry , materials science , electronic structure , chemistry , inorganic chemistry , atomic physics , lattice energy , crystal structure , computational chemistry , crystallography , physics , organic chemistry
The Madelung potentials in stoichiometric rutile (TiO 2 ) are calculated and found to be 29.53 eV at the Ti 4+ site and −41.20 eV at the O 2‐ site. These potentials lead to the value of 141.5 eV for the Madelung energy per TiO 2 “molecule” and also the value of 4.810 for the Madelung constant. Using the Madelung potential at the Ti 4+ ion, the electronic polarisability of the Ti 4+ ion is estimated to be 0.368 Å 3 . This result is used to determine the ionic polarisability of the Ti 4+ ion and the electronic and ionic polarisabilities of the O 2‐ ion. The electronic polarisability of the O 2‐ ion is found to be large in value compared with that in other oxides. The possible connection between polarisability and defect structure formation in nonstoichiometric rutile is discussed.