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Alexie Kolpak

Contact Info

room 3-158

Massachusetts Institute of Technology

77 Massachusetts Avenue

Cambridge, Masachusetts 02139


  • 2002


  • 2002


  • 2007



Research Interests

  • Interace structure and properties
  • Catalysis
  • Photovoltaics
  • Thermoelectrics
  • Complex oxides
  • First-principles computations


  • American Physical Society
  • American Chemical Society
  • Materials Research Society

Professional Service

  • 2009-present, Reviewer for Phys. Rev. Lett., Phys. Rev. B, Appl. Phys. Lett., J. Chem. Phys. C, Angew. Chemie, Phys. Chem. Chem. Phys., J. Appl. Phys.
  • 2012-present, NSF Panel Reviews (DMR, CHE)
  • 2011, Session Chair, APS March Meeting
  • 2010, Session Chair, Fall ACS Meeting

MIT Service

  • 2014-present, Faculty Lead and Organizer, Department Micro-Nano Seminar Series
  • 2012-present, Department Graduate Admissions Committee
  • 2012-present, Mentor, Graduate Women's Association at MIT


  • Engineering Materials (2.02A)
  • Multifunctional Complex Oxide Materials by Design (2.S997)
  • Materials Selection and Design of Nanostructured Catalysts for Sustainable Energy (3.S01)


  • N. Artrith and A. M. Kolpak, "Understanding the composition and activity of electrocatalytic nanoalloys in aqueous solvents: A combination of DFT and accurate neural network potentials," Nano Letters 14, 2670 (2014).
  • T. J. Kucharski, N. Ferralis, A. M. Kolpak. J. O. Zheng, D. G. Nocera, J. C. Grossman, "Templated assembly of photoswitches significantly increases the energy-storage capacity of solar thermal fuels," Nature Chemistry 6, 441 (2014).
  • B. Kolb and A. M. Kolpak, "Ultrafast band gap oscillations in iron pyrite," Phys. Rev. B 88, 235208 (2013).
  • A. M. Kolpak and J. C. Grossman, "Hybrid chromophore/template nanostructures:  a customizable platform material for solar energy storage and conversion," J. Chem. Phys. 138, 034303 (2013).
  • K. F.  Garrity, A. M. Kolpak, and S.  Ismail-Beigi,  "Ferroelectric surface chemistry:  a first-principles study of CO2 on PbTiO3," Phys. Rev. B 88, 045401 (2013).
  • K. F. Garrity, A. M. Kolpak, and S. Ismail-Beigi, "Growth and interfacial properties of epitaxial oxides on semiconductors: ab initio insights," J. Mater.  Science 47, 7417 (2012).
  • A. M. Kolpak and S. Ismail-Beigi, "Interface structure and film polarization in epitaxial SrTiO3 /Si(001)," Phys. Rev. B 85, 195318 (2012).
  • M. A. Mendez 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 (2012).
  • M. R. Harpham, S. C. Nguyen, Z. R. Hou, J. C. Grossman, C. B, Harris, M. W. Mara, A. B. Stickrath, Y. Kanai, A. M. Kolpak, D. Lee, D. J. Liu, J. P. Lomont, K. Moth-Poulsen, N. Vinokurov, L. X. Chen, and K. P. C. Vollhardt, "X-ray Transient Absorption and Picosecond IR Spectroscopy of Fulvalene(tetracarbonyl)diruthenium on Photoexcitation," Angewandte Chemie Int. Ed. 51, 7692 (2012).
  • A. M. Kolpak and J. C. Grossman, "Azobenzene-Functionalized Carbon Nanotubes As High- Energy Density Solar Thermal Fuels," Nano Letters, 11, 3156 (2011).
  • A. M. Kolpak and S. Ismail-Beigi,  "Thermodynamic stability and growth kinetics of epitaxial SrTiO3 on silicon," Phys. Rev. B 83, 165318 (2011).
  • A. M. Kolpak, F. J. Walker, J. W. Reiner, Y. Segal, D. Su, M. S. Sawicki, C. C. Broadbridge, Z. Zhang, Y. Zhu, C. H. Ahn, and S. Ismail-Beigi, "Inhibition of ferroelectricity in Si/SrTiO3 due to intrinsic interface effects," Phys. Rev. Lett. 105, 217601 (2010).
  • H. Chen, A. M. Kolpak, and S. Ismail-Beigi, "Electronic and magnetic properties of the SrTiO3/LaAlO3 interface from first-principles," Adv. Mater. 22, 28812899 (2010).
  • K. Garrity, A. M. Kolpak, S. Ismail-Beigi, and E. A. Altman, "Chemistry of ferroelectric sur- faces," Adv. Mater. 22, 2969 (2010).
  • J. W. Reiner, A. M. Kolpak, Y. Segal, K. F. Garrity, S. Ismail-Beigi, C.H. Ahn, and.  F. J. Walker, "Crystalline oxides on semiconductors," Adv. Mater. 22, 29192938 (2010).
  • D. P. Kumah, J. W. Reiner, Y. Segal, A. M. Kolpak, Z. Zhang, D. Su, Y. Zhu, M. S. Sawicki, C. Broadbridge, C. H. Ahn, and F. J. Walker, "The atomic structure and polarization of strained SrTiO3/Si," Appl. Phys. Lett. 97, 251902 (2010).
  • H. Chen, A. M. Kolpak, and S.  Ismail-Beigi,  "A first-principles study of LaAlO3/SrTiO3 heterointerfaces and their variants," Phys. Rev. B 82, 085430  (2010).
  • Y. Segal, J. W. Reiner, A. M. Kolpak, Z. Zhang, S. Ismail-Beigi, C. H. Ahn, and F. J. Walker, "Atomic structure of the epitaxial BaO/Si(001) interface," Phys. Rev. Lett. 102, 116101 (2009).
  • R.-V. Wang, D. D. Fong, F. Jiang,  S. K. Strieffer, P. H. Fuoss, C. Thompson, J. A. Eastman, A. M. Kolpak, A. M. Rappe, K. Latifi, and G. B. Stephenson, "Reversible chemical switching of a ferroelectric film," Phys. Rev. Lett. 102, 047601 (2009).
  • H. Chen, A. M. Kolpak, and S. Ismail-Beigi, "Fundamental asymmetry in interfacial electronic reconstruction between insulating oxides:  An ab initio study," Phys. Rev. B 79, 161402 (2009).
  • Li, M. He, J. Garra, A. M. Kolpak, A. M. Rappe, D. A. Bonnell, and J. Vohs, "Direct in situ determination of the polarization dependence of adsorption on ferroelectric surfaces," Nature Materials 7, 473 (2008).
  • 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 (2008).
  • A. M. Kolpak, I. Grinberg, and A. M. Rappe, "Polarization effects on the surface chemistry of PbTiO3-supported Pt films", Phys. Rev. Lett. 98, 166101 (2007).
  • A. M. Kolpak, D. Li, R. Shao, D. A. Bonnell, and A. M. Rappe, "Evolution of the structure and thermodynamic stability of the BaTiO3(001) surface," Phys. Rev. Lett.  101, 036102 (2007).
  • J. E. Spanier, A. M. Kolpak, J. J. Urban, I. Grinberg, O. Y. Lian, W. S. Yun, A. M. Rappe, and H. Park,  "Ferroelectric phase transition in individual single-crystalline BaTiO3 nanowires," Nano Letters 6, 735 (2006).
  • 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 (2006).
  • A. M. Kolpak, N. Sai and A. M. Rappe, "Short-circuit boundary conditions in ferroelectric PbTiO3 thin films", Phys. Rev. B 74, 054112 (2006).
  • V. R. Cooper, A. M. Kolpak, Y. Yourdshahyan, and A. M. Rappe, "Supported metal electronic structure: Implications for molecular adsorption," Phys. Rev. B 72, 081409-1–4 (2005).
  • N. Sai, A. M. Kolpak, and A. M. Rappe, "Ferroelectricity in ultrathin perovskite films," Phys. Rev. B 72, 020101 (2005).


  • Patent #7,768,050-"Ferroelectric ultrathin perovskite films", Rappe, A. M., Sai, N., Kolpak, A. M., August 3, 2010.