Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substituted BA (Ti ₁₋ₓ Ceₓ) O₃ solid solutions
| dc.contributor.author | Bennett, Joseph | |
| dc.contributor.author | Grinberg, Ilya | |
| dc.contributor.author | Davies, Peter K. | |
| dc.contributor.author | Rappe, Andrew M. | |
| dc.date.accessioned | 2026-02-03T18:15:19Z | |
| dc.date.issued | 2010-11-10 | |
| dc.description.abstract | We use first-principles density-functional-theory calculations to investigate the ground state structures of Ba(Ti ₁₋ₓ Ceₓ) 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. | |
| dc.description.sponsorship | J.W.B. and A.M.R. were supported by the Department of Energy Office of Basic Energy Sciences, under Grant No. DE-FG02-07ER46431. I.G. was supported by the Office of Naval Research, under Grant No. N00014-09-1-0157 and P.K.D. under Grant No. N00014-09-1-0455. Computational support was provided by U.S. DoD, by a DURIP grant, and by a Challenge Grant from the HPCMO. | |
| dc.description.uri | https://link.aps.org/doi/10.1103/PhysRevB.82.184106 | |
| dc.format.extent | 5 pages | |
| dc.genre | journal articles | |
| dc.identifier | doi:10.13016/m2trcd-xaav | |
| dc.identifier.citation | Bennett, Joseph W., Ilya Grinberg, Peter K. Davies, and Andrew M. Rappe. “Pb-Free Semiconductor Ferroelectrics: A Theoretical Study of Pd-Substituted BA (Ti ₁₋ₓ Ceₓ) O₃ Solid Solutions.” Physical Review B 82, no. 18 (2010): 184106. https://doi.org/10.1103/PhysRevB.82.184106. | |
| dc.identifier.uri | https://doi.org/10.1103/PhysRevB.82.184106 | |
| dc.identifier.uri | http://hdl.handle.net/11603/41734 | |
| dc.language.iso | en | |
| dc.publisher | APS | |
| dc.relation.isAvailableAt | The University of Maryland, Baltimore County (UMBC) | |
| dc.relation.ispartof | UMBC Chemistry & Biochemistry Department | |
| dc.rights | ©2010 American Physical Society | |
| dc.subject | UMBC High Performance Computing Facility (HPCF) | |
| dc.title | Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substituted BA (Ti ₁₋ₓ Ceₓ) O₃ solid solutions | |
| dc.type | Text | |
| dcterms.creator | https://orcid.org/0000-0002-7971-4772 |
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