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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

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Reference TypeJournal (article/letter/editorial)
TitleQuantitative criteria for transferable pseudopotentials in density functional theory
JournalPhysical Review B
AuthorsGrinberg, IlyaAuthor
Ramer, Nicholas J.Author
Rappe, Andrew M.Author
Year2001 (May 3)Volume63
Issue20
PublisherAmerican Physical Society (APS)
DOIdoi:10.1103/physrevb.63.201102Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID14156658Long-form Identifiermindat:1:5:14156658:2
GUID0
Full ReferenceGrinberg, 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
Plain TextGrinberg, 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
In(2001, May) Physical Review B Vol. 63 (20) American Physical Society (APS)

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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
Ramer, Nicholas J., Rappe, Andrew M. (1999) Designed nonlocal pseudopotentials for enhanced transferability. Physical Review B, 59 (19) 12471-12478 doi:10.1103/physrevb.59.12471
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
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
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
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
Yang, Jing, Tan, Liang Z., Rappe, Andrew M. (2018) Hybrid functional pseudopotentials. Physical Review B, 97 (8) doi:10.1103/physrevb.97.085130
Qi, Tingting, Grinberg, Ilya, Rappe, Andrew M. (2011) Band-gap engineering via local environment in complex oxides. Physical Review B, 83 (22) doi:10.1103/physrevb.83.224108
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. (2006) Effect of symmetry lowering on the dielectric response ofBaZrO3. Physical Review B, 73 (18) doi:10.1103/physrevb.73.180102
Mason, Sara E., Grinberg, Ilya, Rappe, Andrew M. (2004) First-principles extrapolation method for accurate CO adsorption energies on metal surfaces. Physical Review B, 69 (16) doi:10.1103/physrevb.69.161401
 
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