Departmental Papers (MSE)

Document Type

Journal Article

Date of this Version



We use first-principles density-functional-theory calculations to investigate the ground state structures of Ba(Ti1−xCex)O3 solid solutions containing Pd. Previous studies have shown that the properties of BaTiO3, a Pb-free ferroelectric ABO3 perovskite, can be tailored via B-site substitution. In the present study, we substitute Ce for Ti to increase the overall volume of the perovskite, to then accommodate an O-vacancy-stabilized Pd substitution. Using the LDA+U method, we predict that these proposed materials will display a decreased band gap compared to BaTiO3 while maintaining polarization. These features, combined with their environmentally friendly characteristics make these materials promising candidates for use as semiconducting ferroelectrics in solar-energy conversion devices.


Suggested Citation:
Bennett, J.W., I. Grinberg, P.K. Davies and A.M. Rappe. (2010). "Pb-free Semiconductor Ferroelectrics: A Theoretical Study of Pd-substituted Ba(Ti1-xCex)O3 Solid Solutions." Physical Review B. 82, 184106.

© The American Physical Society



Date Posted: 18 November 2010

This document has been peer reviewed.