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Bennett, Joseph W., Grinberg, Ilya, Rappe, Andrew M. (2009) Effect of substituting of S for O: The sulfide perovskiteBaZrS3investigated with density functional theory. Physical Review B, 79 (23) doi:10.1103/physrevb.79.235115

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Reference TypeJournal (article/letter/editorial)
TitleEffect of substituting of S for O: The sulfide perovskiteBaZrS3investigated with density functional theory
JournalPhysical Review B
AuthorsBennett, Joseph W.Author
Grinberg, IlyaAuthor
Rappe, Andrew M.Author
Year2009 (June 9)Volume79
Issue23
PublisherAmerican Physical Society (APS)
DOIdoi:10.1103/physrevb.79.235115Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID14202023Long-form Identifiermindat:1:5:14202023:6
GUID0
Full ReferenceBennett, Joseph W., Grinberg, Ilya, Rappe, Andrew M. (2009) Effect of substituting of S for O: The sulfide perovskiteBaZrS3investigated with density functional theory. Physical Review B, 79 (23) doi:10.1103/physrevb.79.235115
Plain TextBennett, Joseph W., Grinberg, Ilya, Rappe, Andrew M. (2009) Effect of substituting of S for O: The sulfide perovskiteBaZrS3investigated with density functional theory. Physical Review B, 79 (23) doi:10.1103/physrevb.79.235115
In(2009, June) Physical Review B Vol. 79 (23) American Physical Society (APS)

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Bennett, Joseph W., Grinberg, Ilya, Davies, Peter K., Rappe, Andrew M. (2011) Pb-free ferroelectrics investigated with density functional theory: SnAl1/2Nb1/2O3perovskites. Physical Review B, 83 (14) doi:10.1103/physrevb.83.144112
Brehm, John A., Takenaka, Hiroyuki, Lee, Chan-Woo, Grinberg, Ilya, Bennett, Joseph W., Schoenberg, Michael Rutenberg, Rappe, Andrew M. (2014) Density functional theory study of hypotheticalPbTiO3-based oxysulfides. Physical Review B, 89 (19) doi:10.1103/physrevb.89.195202
Bennett, Joseph W., Grinberg, Ilya, Rappe, Andrew M. (2006) Effect of symmetry lowering on the dielectric response ofBaZrO3. Physical Review B, 73 (18) doi:10.1103/physrevb.73.180102
Grinberg, Ilya, Ramer, Nicholas J., Rappe, Andrew M. (2001) Quantitative criteria for transferable pseudopotentials in density functional theory. Physical Review B, 63 (20) doi:10.1103/physrevb.63.201102
Grinberg, Ilya, Cooper, Valentino, Rappe, Andrew (2004) Oxide chemistry and local structure of PbZrxTi1-xO3 studied by density-functional theory supercell calculations. Physical Review B, 69 (14) doi:10.1103/physrevb.69.144118
Bennett, Joseph W., Grinberg, Ilya, Davies, Peter K., Rappe, Andrew M. (2010) Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substitutedBa(Ti1−xCex)O3solid solutions. Physical Review B, 82 (18) doi:10.1103/physrevb.82.184106
Qi, Tingting, Grinberg, Ilya, Rappe, Andrew M. (2009) First-principles investigation of the highly tetragonal ferroelectric materialBi(Zn1/2Ti1/2)O3. Physical Review B, 79 (9) doi:10.1103/physrevb.79.094114
Qi, Tingting, Curnan, Matthew T., Kim, Seungchul, Bennett, Joseph W., Grinberg, Ilya, Rappe, Andrew M. (2011) First-principles study of band gap engineering via oxygen vacancy doping in perovskiteABB′O3solid solutions. Physical Review B, 84 (24) doi:10.1103/physrevb.84.245206
Wang, Fenggong, Grinberg, Ilya, Rappe, Andrew M. (2014) Semiconducting ferroelectric photovoltaics throughZn2+doping intoKNbO3and polarization rotation. Physical Review B, 89 (23) doi:10.1103/physrevb.89.235105
Bennett, Joseph W., Grinberg, Ilya, Rappe, Andrew M. (2008) Nonmonotonic Composition Dependence of the Dielectric Response of Ba1−xCaxZrO3. Chemistry of Materials, 20. 5134-5138 doi:10.1021/cm800929e
Grinberg, Ilya, Ramer, Nicholas J., Rappe, Andrew M. (2000) Transferable relativistic Dirac-Slater pseudopotentials. Physical Review B, 62 (4) 2311-2314 doi:10.1103/physrevb.62.2311
 
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