ELECTRONIC ENERGY AND MAGNETIC CHARACTERISTICS OF TIN DIOXIDE WITH SN-BY-IN SUBSTITUTION DEFECTS
The computational model, based on density functional theory with the exchange-correlation potential in gradient approximation with valence double-zeta polarized basis set of Gaussian orbital was used to calculate the spectrum of electron states and magnetic characteristics of rutile-form tetragonal tin dioxide without defects and with a substitutions of Sn by In. It was revealed that high-spin states are most stable for one and two substitutions, low-spin states are most stable for three substitutions in the cell of Sn <sub>16</sub>O <sub>32</sub>.