M. A. Méndez Polanco, I. Grinberg, A. M. Kolpak,
S. V. Levchenko, C. Pynn, and A. M. Rappe,
"Stabilization of highly polarized PbTiO3 nanoscale
capacitors due to in-plane
symmetry breaking at the interface",
Phys. Rev. B 85, 214107 (1-7) (2012).
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D. Daranciang, M. J. Highland, H. Wen, S. M. Young, N. C. Brandt,
H. Y. Hwang, M. Vattilana, M. Nicoul, F. Quirin, J. Goodfellow, T. Qi,
I. Grinberg, D. M. Fritz, M. Cammarata, D. Zhu, H. T. Lemke,
D. A. Walko, E. M. Dufresne, Y. Li, J. Larsson, D. A. Reis,
K. Sokolowski-Tinten, K. A. Nelson, A. M. Rappe, ยจ P. H. Fuoss,
G. B. Stephenson, and A. M. Lindenberg,
"Ultrafast photovoltaic response in ferroelectric nanolayers",
Phys. Rev. Lett. 108, 087601 (1-6) (2012).
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D. M. Stein, I. Grinberg, A. M. Rappe, and P. K. Davies,
"Multiple dielectric transitions in the PbTiO3-Bi(Zn½Ti½)O3-Bi(Mg½Ti½)O3 system",
J. Appl. Phys. 110, 074110 (1-6) (2011).
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G. Gou, I. Grinberg, A. M. Rappe, and J. M. Rondinelli,
"Lattice normal modes and electronic properties of the correlated metal LaNiO3",
Phys. Rev. B 84, 144101 (1-13) (2011).
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J. W. Bennett, I. Grinberg, P. K. Davies, and A. M. Rappe,
"Pb-free ferroelectrics investigated with density functional theory: SnAl½Nb½O3 perovskites",
Phys. Rev. B
83, 144112 (1-6) (2011).
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T. Qi, I. Grinberg, J. W. Bennett, Y.-H. Shin, A. M. Rappe,
K.-L. Yeh, and K. A. Nelson,
"Studies of Perovskite Materials for High-Performance Storage Media,
Piezoelectric, and Solar Energy Conversion Devices",
2010 DoD HPCMP Users Group Conference, 249-58 (2010).
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J. W. Bennett, I. Grinberg, P. K. Davies, and A. M. Rappe,
"Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substituted
Ba(Ti1-xCex)O3
solid solutions",
Phys. Rev. B
82, 184106 (1-5) (2010).
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T. Qi, I. Grinberg, and A. M. Rappe,
"Correlations between tetragonality, polarization, and ionic
displacement in PbTiO3-derived ferroelectric perovskite solid
solutions",
Phys. Rev. B
82, 134113 (1-5) (2010).
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W. A. Al-Saidi and A. M. Rappe,
"Density functional study of PbTiO3 nanocapacitors with Pt and Au electrodes",
Phys. Rev. B
82, 155304 (1-7) (2010).
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V. R. Aravind, A. N. Morozovska, S. Bhattacharyya, D. Lee, S. Jesse,
I. Grinberg, Y. L. Li, S. Choudhury, P. Wu, K. Seal, A. M. Rappe, S. V.
Svechnikov, E. A. Eliseev, S. R. Phillpot, L. Q. Chen, V. Gopalan, and
S. V. Kalinin,
"Correlated polarization switching in the proximity of a 180° domain wall",
Phys. Rev. B
82, 024111 (1-11) (2010).
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T. Qi, S. V. Levchenko, J. W. Bennett, I. Grinberg, and A. M. Rappe,
"New Prospects for High Performance SONAR, Chemical Sensor, and
Communication Device Materials",
2009 DoD HPCMP Users Group Conference, 197-204 (2009).
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T. Qi, I. Grinberg, and A. M. Rappe,
"First principles investigation of the highly tetragonal
ferroelectric material Bi(Zn½Ti½)O3",
Phys. Rev. B 79, 094114 (1-5) (2009).
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R. V. Wang, D. D. Fong, F. Jiang, M. J. Highland, P. H. Fuoss,
C. Thompson, A. M. Kolpak, J. A. Eastman, S. K. Streiffer,
A. M. Rappe, and G. B. Stephenson, "Reversible chemical switching
of a ferroelectric film", Phys. Rev. Lett. 102, 047601
(1-4) (2009).
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J. W. Bennett, I. Grinberg, and A. M. Rappe, "New Highly Polar
Semiconductor Ferroelectrics through d8 Cation-O Vacancy
Substitution into PbTiO3: A Theoretical Study",
J. Am. Chem. Soc. 130, 17409-12 (2008).
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S. H. Shah, P. D. Bristowe, A. M. Kolpak, and A. M. Rappe,
"First principles study of three-component
SrTiO3/BaTiO3/PbTiO3
ferroelectric superlattices", J. Mater. Sci.43, 3750-60 (2008).
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Y.-H. Shin, J.-Y. Son, B.-J. Lee, I. Grinberg, and
A. M. Rappe, "Order-disorder character of
PbTiO3", J. Phys.: Cond. Matt. 20, 015224 (1-5) (2008).
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I. Grinberg and A. M. Rappe,
"First principles calculations, crystal chemistry and properties of
ferroelectric perovskites",
Phase Transitions 80, 351-68 (2007).
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I. Grinberg, M. R. Suchomel, W. Dmowski, S. E. Mason,
H. Wu, P. K. Davies, and A. M. Rappe,
"Structure and polarization in the high Tc
ferroelectric Bi(Zn,Ti)O3-PbTiO3 solid solutions",
Phys. Rev. Lett. 98, 107601 (1-4) (2007).
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I. Grinberg and A. M. Rappe,
"Nonmonotonic
TC trends in Bi-based ferroelectric perovskite
solid solutions", Phys. Rev. Lett.98, 037603 (1-4) (2007).
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A. M. Kolpak, N. Sai, and A. M. Rappe,
"Short-circuit boundary conditions in ferroelectric PbTiO3 thin films",
Phys. Rev. B 74, 054112 (1-5) (2006).
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J. E. Spanier, A. M. Kolpak, J. J. Urban, I. Grinberg, L. Ouyang,
W. S. Yun, A. M. Rappe and H. Park,
"Ferroelectric phase transition in individual single-crystalline BaTiO3
nanowires", Nano Lett. 6, 735-9 (2006).
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D. D. Fong, A. M. Kolpak, J. A. Eastman, S. K. Streiffer, P. H. Fuoss,
G. B. Stephenson, C. Thompson, D. M. Kim, K. J. Choi, C. B. Eom, I. Grinberg,
and A. M. Rappe,
"Stabilization of monodomain polarization in ultrathin PbTiO3 films", Phys.
Rev. Lett. 96, 127601 (1-4) (2006).
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I. Grinberg, M. R. Suchomel, P. K. Davies and A. M. Rappe,
"Predicting morphotropic phase boundary locations and transition
temperatures in Pb- and Bi-based perovskite solid solutions from crystal
chemical data and first-principles calculations", J. Appl. Phys. 98,
094111 (1-10) (2005).
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N. Sai, A. M. Kolpak, and A. M. Rappe, "Ferroelectricity of
Ultrathin Perovskite Films", Phys. Rev. B Rapid Comm. 72,
020101(R) (1-4) (2005).
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I. Grinberg and A. M. Rappe, "Local structure and macroscopic properties
in PbMg1/3Nb2/3O3-PbTiO3
and PbZn1/3Nb2/3O3-PbTiO3
solid solutions",
Phys. Rev. B Rapid Comm. 70, 220101 (1-4) (2004).
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I. Grinberg, V. R. Cooper, and A. M. Rappe, "Oxide chemistry and
local structure of
PbZrxTi1-xO3
studied by density-functional theory supercell calculations",
Phys. Rev. B
69, 144118 (1-17) (2004).
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I. Grinberg, V. R. Cooper, and A. M. Rappe, ``Relationship
between local structure and phase transitions of a disordered solid
solution'', Nature 419, 909-911 (2002).
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N. J. Ramer and A. M. Rappe, "Virtual-crystal approximation
that works: Locating a compositional phase boundary in
Pb(Zr1-xTix)O3",
Phys. Rev. B Rapid Comm. 62,
743-746 (2000).
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N. J. Ramer
and A. M. Rappe,
"Application of a new virtual crystal approach for the study
of disordered perovskites",
J. Phys. Chem. Solids 61, 315-320 (2000).
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N. J. Ramer, S. P. Lewis, E. J. Mele, and A. M. Rappe,
"Stress-Induced Phase
Transition in Pb(Zr½Ti½)O3" AIP
Conf. Proc. 436, 156-64 (1998).
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N. J. Ramer, E. J. Mele, and A. M. Rappe,
"Theoretical examination of stress fields in Pb(Zr0.5
Ti0.5)O3",
Ferroelectrics 206-207, 31-46 (1998).
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