Electrically Active Materials (2008-present)

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The most up to date and complete list of publications is available at Google Scholar or aResearch Gate

  1. D. Lee, V. Goplan and S.R. Phillpot, Depinning of Ferroelectric Domain Walls in Congruent LiNbO3,Applied Physics Letters 109 082905 (2016). http://dx.doi.org/10.1063/1.4961614
  2. B. J. Demaske, A. Chernatynskiy and S. R. Phillpot, Ferroelectricity in LaBGeO5 from First Principles, Journal of Physics Condensed Matter 28, 165901 (2016). http://dx.doi.org/0.1088/0953-8984/28/16/165901
  3. K. Choudhary, A. Chernatynskiy, K. Mathew, E. W. Bucholz, S. R. Phillpot, S. B. Sinnott and R. G. Hennig, Computational Discovery of Lanthanide Doped and Co-doped Y3Al5O12 for Optoelectronic Applications, Applied Physics Letters 107, 112109 (2015).  http://dx.doi.org/10.1063/1.4929434
  4. Nikolas J. Podraza, Wei Qiu, Beverly B. Hinojosa, Haixuan Xu (徐海譞), Michael A. Motyka, Simon R. Phillpot, James E. Baciak, Susan Trolier-McKinstry and Juan C. Nino, Band Gap and Structure of Single Crystal BiI3: Resolving Discrepancies in Literature, Journal of Applied Physics 114, 033110 (2013). http://dx.doi.org/10.1063/1.4813486
  5. M. J. Noordhoek, V. Krayzman, A. Chernatynskiy, S. R. Phillpot and  I. Levin, Validity of Structural Predictions in Molecular Dynamics Simulations of (Ba,Sr)TiO3, Applied Physics Letters, 103 022909 (2013). http://dx.doi.org/10.1063/1.4813273
  6. G. Stone, D. W. Lee, H. Xu, S. R. Phillpot and V. Dierolf, Local Probing of the Interaction between Intrinsic Defects and Ferroelectric Domain Walls in Lithium Niobate, Applied Physics Letters 102, 042905 (2013).http://dx.doi.org/10.1063/1.4789779
  7. C. W. Lee, R  K. Behera, S. Okamoto, R. Devanathan, E. D. Wachsman, S. R. Phillpot and S. B. Sinnott, Stabilization mechanisms of LaFeO3 (010) surface by first principles calculations, Journal of the American Ceramic Society 94, 1931-1939 (2011).http://doi.dx.org/10.1111/j.1551-2916.2010.04318.x
  8. R. K. Behera, C.-W. Lee (이찬우), D. W. Lee (이동화), A. N. Morozovska,S. B. Sinnott, A. Asthagiri, V. Gopalan and S. R. Phillpot, Structure and Energetics of (100) 180° Domains in PbTiO3 by Density Functional Theory, Journal of Physics Condensed Matter 23, 175902 (2011). http://dx.doi.org/10.1088/0953-8984/23/17/175902
  9. D. W. Lee (이동화), H. Xu (徐海譞), V. Dierolf, V. Gopalan and S. R. Phillpot, Ferroelectric Domain Shapes in LiNO3 and LiTaO3 from Interactions of Defects with Domain Walls, Applied Physics Letters 98, 092903 (2011).http://dx.doi.org/
  10. J. D. Crenshaw, S. R. Phillpot, N. Iordanova and S. B. Sinnott, Energy Barriers in Thiophene from a Quantum Mechanical Approach, Chemical Physics Letters 51, 197-201 (2011). http://dx.doi.org/10.1016/j.cplett.2011.05.044
  11. H. Xu,A. Chernatynskiy,D. W.  Lee, S. B. Sinnott, V. Gopalan, V. Dierolf, and S. R. Phillpot, Stability and Charge Transfer Levels of Extrinsic Defects in LiNbO3, Physical Review B 82, 184109 (2010).http://dx.doi.org/
  12. V. R. Aravind, A.N. Morozovska, S. Bhattacharyya,D. Lee (이동화), 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,  Physical Review B 82, 024111 (2010).http://dx.doi.org/10.1103/PhysRevB.82.024111
  13. D. W. Lee, H. Xu, V. Gopalan, V. Dierolf and S. R. Phillpot, Structure and Energetics of Domain Walls in LiNbO3 Phys. Rev. B 82, 014104 (2010).http://dx.doi.org/10.1103/PhysRevB.82.014104
  14. D. S. Aidhy, S. B. Sinnott, E. D. Wachsman and S. R. Phillpot, Effect of Ionic Polarizability on Oxygen Diffusion in d-Bi2O3 from Atomistic Simulation, Ionics 16, 297-303 (2010). http://dx.doi.org/10.1007/s11581-010-0430-5
  15. H. Xu (徐海譞), D. W. Lee (이동화), S. B. Sinnott, V. Gopalan, V. Dierolf, and S. R. Phillpot, Arrangement of Lithium Vacancies around Niobium Antisite and Its Effect on Polarization from Density Functional Theory Calculations, Journal of Physics Condensed Matter 22, 135002 (2010). http://dx.doi.org/
  16. H. Xu, R. K. Behera, Y. Wang, F. Ebrahimi, S. B. Sinnott, E. D. Wachsman and S. R. Phillpot, A Critical Assessment of Interatomic Potentials for Ceria with Application to its Elastic Properties, Solid State Ionics 181 551-556 (2010).http://dx.doi.org/
  17. Haixuan Xu (徐海譞), Donghwa Lee (이동화), Susan B. Sinnott, Venkatraman Gopalan, Volkmar Dierolf, and Simon R. Phillpot, Er Defects in LiNbO3 from Density Functional Theory Combined with Thermodynamic Calculations, Physical Review B 80 144104 (2009).http://dx.doi.org/10.1103/PhysRevB.80.144104
  18. X. Li, M. W. Finnis, J. He, R. K. Behera, S. R. Phillpot, S. B. Sinnott and E. C. Dickey, Evaluation of Correction Schemes for Charged Point Defects in Rutile TiO2 Calculated by Density Functional Theory, Acta Materialia 57 5882-5891 (2009).http://dx.doi.org/10.1016/j.actamat.2009.08.014
  19. Donghwa Lee (이동화), Rakesh K. Behera, Pingping Wu, Haixuan Xu (徐海譞), Susan B. Sinnott, Simon R. Phillpot, Long-Qing Chen and Venkatraman Gopalan, Mixed Bloch-like and Néel-like Character to 180° Ferroelectric Walls, Physical Review B 80, 149904 (2009). http://dx.doi.org/10.1103/PhysRevB.80.060102
  20. D. S. Aidhy, S. B. Sinnott, E. D. Wachsman, S. R. Phillpot and J. C. Nino, Structure of δ-Bi2O3 from Density Functional Theory: A Systematic Crystallographic Analysis, Journal of Solid State Chemistry 182, 1222-1228 (2009). http://dx.doi.org/10.1016/j.jssc.2009.02.019
  21. H. Xu, D. W. Lee, J. He, S. B. Sinnott, V. Gopalan, V. Dierolf and S. R. Phillpot, Stability of Intrinsic Defects and Defect Clusters in LiNbO3 from Density Functional Theory Calculations, Physical Review B. 78, 174103 (2008).http://dx.doi.org/10.1103/PhysRevB.78.174103
  22. R. K. Behera, B. B. Hinojosa, S. B. Sinnott, A. Asthagiri and S. R. Phillpot, Coupling of surface relaxation and polarization in PbTiO3 from atomistic simulation, Journal of Physics Condensed Matter 20, 395004 (2008). http://dx.doi.org/10.1088/0953-8984/20/39/395004
  23. D. P. Aidhy, J. C. Nino, S. B. Sinnott, E. D. Wachsman and S. R. Phillpot, Vacancy-Ordered Structure of Cubic Bismuth Oxide from Simulation and Crystallographic Analysis, Journal of the American Ceramics Society 91, 2349-2356 (2008). http://dx.doi.org/10.1111/j.1551-2916.2008.02463.x

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