Experimental investigation and ab initio calculation of the properties of Sc-, In-doped bismuth titanates with the pyrochlore type structure

Using ab initio calculations, the data have been obtained on the structural, electronic, and optical properties of bismuth titanates with the pyrochlore type structure and compounds with the substitution of scandium or indium atoms for bismuth and titanium atoms. The results of the theoretical calculations agree with the experimentally obtained structural and optical characteristics of the synthesized compounds doped with scandium or indium. It has been shown that the substitution of scandium or indium atoms for bismuth atoms in the pyrochlore structure is energetically favorable. The energies corresponding to the direct and indirect electronic transitions in scandium- and indium-doped bismuth titanates have been determined based on the optical spectroscopy data obtained for the studied samples. These energies are in agreement with the theoretically calculated values.