First-principles calculation of suppression of ferroelectricity induced by donor-type doping in BaTiO3

Abstract

Carrier electron induced suppression of ferroelectricity in tetragonal phase BaTiO3 were calculated with first-principles calculations. Our results show that the introduction of carrier electron induces phase transition of BaTiO3 from tetragonal to cubic phase at electron concentration of 0.1 e/unitcell. The results are compared with supercell calculations with larger supercell sizes in which donor-type dopants are explicitly introduced. We will discuss the effects of lattice distortion induced by dopant atoms on the carrier-electron induced phase transition behavior of BaTiO3.