Grinberg, Ilya

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2010 - 20112
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  • Publication
    Pb-free Semiconductor Ferroelectrics: A Theoretical Study of Pd-substituted Ba(Ti1-xCex)O3 Solid Solutions
    (2010-11-10) Grinberg, Ilya; Davies, Peter K.; Bennett, Joseph W.; Rappe, Andrew M.
    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.
  • Publication
    Pb-free Ferroelectrics Investigated with Density Functional Theory: SnAl½Nb½O3 Perovskites
    (2011-04-26) Grinberg, Ilya; Davies, Peter K; Bennett, Joseph W; Rappe, Andrew M
    Interest in Pb-free ferroelectrics has intensified as the search for less toxic Pb replacements continues. Since Sn is isoelectronic with Pb, it has generated great interest. Most of this effort has focused on SnTiO3. Even though it shows impressive ferroelectricity in calculations, synthesis has proved elusive.We therefore use density-functional theory (DFT) to investigate B-site alternatives that involve smaller size to promote perovskite phase stability. In this paper, Sn(Al½Nb½)O3 (SAN) is investigated. We demonstrate that SAN is likely to be synthesizable, will be ferroelectric, and perhaps a good piezoelectric material as well. We discuss how cation displacements and their interactions affect the polarization of the solid solution.We also explore the electronic properties of the SAN solid solution and correlate them to the structural findings.