Jeffrey B. Neaton

Facility Director
Theory of Nanostructured Materials
Molecular Foundry

Deputy Director for Science
Materials Sciences Division
Lawrence Berkeley National Laboratory

Staff Scientist
Materials Sciences Division
Lawrence Berkeley National Laboratory

510.486.4527
jbneaton@lbl.gov

2000 Ph.D., Physics, Cornell University
1995 B.S., Summa Cum Laude, Physics, University of Minnesota

Research Interests | Group Members | Publications

Group Homepage

Research Interests

I seek to develop theories of nanoscale materials and phenomena with the aim to guide and explain experiments. A broad array of "first-principles" simulation tools is drawn upon for this work, most of which are based on density functional theory (DFT). First-principles methods are atomic-scale computational approaches with the ability to predict measurable properties of materials with good accuracy from scratch, i.e., through solution of the quantum mechanics of a system of interacting electrons in a field of nuclei. In recent years these methods have emerged as a reliable nanoscopic probe of materials properties. My group works with a variety of techniques (both first principles and more approximate), including static DFT-based methods for ground-state and associated linear-response properties, tight-binding, GW and Bethe-Salpeter methods for excited-state properties, and steady-state scattering-state approaches to electron transport at finite bias. With this flexible toolset, we explore and understand a wide variety of structural, electronic, vibrational, and transport properties of nanostructures.

Postdoctoral Associates

Graduate Students

  • Peter Doak (UC-Berkeley)
  • Josh Howe (UC-Berkeley)
  • Michele Kotiuga (UC-Berkeley)

Alumni

  • Dr. Joydeep Bhattacharjee, Postdoc
  • Dr. Su Ying Quek, Postdoc
  • Dr. Shenyuan Yang, Postdoc
  • Dr. Isaac Tamblyn, Postdoc
  • Josef Ringgenberg, Software Engineer, 2007-2008
  • James Harney, Student Assistant, 2007
  • Douglas Mason, CSGF Program, 2008-2009
  • Alex McLeod, Student Assistant, 2008-2010
  • Kenes Bekateyev, Student Assistant, 2008
  • Matt Visco, High School Student Intern, 2008
  • Graham Chapman, High School Student Intern, 2008-2009
  • Aaron Sisto, SULI Program (Purdue), 2009 (now at Stanford)
  • Valla Fatemi, SULI Program (Columbia), 2009 (now at MIT)
  • Eric Isaacs, Student Assistant, 2010-2011 (now at Columbia)
  • Anubhav Jain, CSGF Program (MIT), 2010
  • Tyler Harvey, SULI Program (Whitman), 2010
  • Amaresh Maiti, SULI Program (Princeton), 2011
  • Alexander Sebenius, SULI Program (Harvard), 2011

Publications
  1. R. Poloni, B. Smit, and J. B. Neaton, "CO2 Capture by Metal-Organic Frameworks with van der Waals Density Functionals", J. Phys. Chem. A (2012) Abstract
  2. R. Poloni, B. Smit, and J. B. Neaton, "Ligand-Assisted Enhancement of CO2 Capture in Metal-Organic Frameworks", J. Am. Chem. Soc. 134, 6714-6719 (2012) Abstract
  3. G. Li, I. Tamblyn, V. R. Cooper, H.-J. Gao, and J. B. Neaton, "Molecular Adsorption on Metal Surfaces with van der Waals Density Functionals", Phys. Rev. B Rapid Commun. 85, 121409(R) (2012) Abstract
  4. N. Adelstein, J. B. Neaton, M. Asta, and L. C. de Jonghe, "First-Principles Studies of Proton-Ba Interactions in Doped LaPO4", J. Mater. Chem. 22, 3758-3763 (2012) Abstract
  5. S. Yang, D. Prendergast, and J. B. Neaton, "Tuning Semiconductor Band Edge Energies for Solar Photocatalysis via Surface Ligand Passivation", Nano Lett. 12, 383-388 (2012) Abstract
  6. J. R. Widawsky, P. Darancet, J. B. Neaton, and L. Venkataraman, "Simultaneous Determination of Conductance and Thermopower of Single Molecule Junctions", Nano Lett. 12, 354-358 (2012) Abstract .
  7. S. Sharifzadeh, A. Biller, L. Kronik, and J. B. Neaton, "Quasiparticle and Optical Spectroscopy of Organic Semiconductors Pentacene and PTCDA from First Principles", Phys. Rev. B 85, 125307 (2012) Abstract
  8. I. Tamblyn, P. Darancet, S. Y. Quek, S. A. Bonev, and J. B. Neaton, "Electronic Energy Level Alignment at Metal-Molecule Interfaces with a GW approach", Phys. Rev. B Rapid Commun. 84, 201402 (2011) Abstract
  9. A. Biller, I. Tamblyn, J. B. Neaton, and L. Kronik, "Electronic Level Alignment at a Metal-Molecule Interface from a Short-Range Hybrid Functional", J. Chem. Phys. 135, 164706 (2011) Abstract
  10. S. K. Yee, J. Sun, P. Darancet, T. D. Tilley, A. Majumdar, J. B. Neaton, and R. A. Segalman, "Inverse Rectification in Donor-Acceptor Molecular Heterojunctions", ACS Nano 5, 9256 (2011) Abstract
  11. E. B. Isaacs, S. Sharifzadeh, B. Ma, and J. B. Neaton, "Relating Trends in First-Principles Electronic Structure and Open-Circuit Voltage in Organic Photovoltaics", J. Phys. Chem. Lett. 2, 2531 (2011) Abstract
  12. R. F. Berger, C. J. Fennie, and J. B. Neaton, "Band Gap and Edge Engineering via Ferroic Distortion and Anisotropic Strain: The Case of SrTiO3", Phys. Rev. Lett. 107, 146804 (2011) Abstract
  13. D. J. Mason, D. Prendergast, J. B. Neaton, and E. J. Heller, "Algorithm for Efficient Elastic Transport Calculations for Arbitrary Device Geometries", Phys. Rev. B 84, 155401 (2011) Abstract
  14. S. Yang, D. Prendergast, and J. B. Neaton, "Nonlinear Variations in the Electronic Structure of II-VI and III-V Wurtzite Semiconductors with Biaxial Strain", Appl. Phys. Lett. 98, 152108 (2011) Abstract
  15. V. Fatemi, M. Kamenetska, J. B. Neaton, and L. Venkataraman, "Environmental Control of Molecular-Scale Transport", Nano Lett. 11, 1988 (2011) Abstract
  16. C. Hin, J. Lepinoux, J. B. Neaton and M. Dresselhaus, "From the Interface Energy to the Solubility Limit of Aluminium in Nickel from First-Principles and Kinetic Monte Carlo Calculations", Mater. Sci. Eng. B 176, 767 (2011) Abstract
  17. J. Bhattacharjee and J. B. Neaton, "Interfacing Carbon Nanotubes of Arbitrary Chiralities into Linear Heterojunctions", Phys. Rev. B 83, 165432 (2011) Abstract
  18. N. Adelstein, B. S. Mun, H. L. Ray, P. N. Ross, J. B. Neaton, and L. C. De Jonghe, "Structure and Electronic Properties of Cerium Orthophosphate: Theory and Experiment", Phys. Rev. B 83, 205104 (2011) Abstract
  19. A. T. Zayak, Y. Hu, H. Choo, J. Bokor, S. Cabrini, P. J. Schuck, and J. B. Neaton, "Chemical Raman Enhancement for Organic Adsorbates at Metal Surfaces", Phys. Rev. Lett. 106, 083003 (2011) Abstract
  20. A. McLeod, A. Weber-Bargioni, Z. Zhang, S. Dhuey, B. Harteneck, J. B. Neaton, S. Cabrini, and P. J. Schuck, "Nonperturbative Visualization of Nanoscale Plasmonic Field Distributions via Photon Localization Microscopy", Phys. Rev. Lett. 106, 037402 (2011) Abstract
  21. S. Y. Quek, H. J. Choi, S. G. Louie, and J. B. Neaton, "Thermopower of Amine-Gold Linked Aromatic Molecular Junctions from First Principles", ACS Nano 5, 551 (2011) Abstract
  22. S. Yang, D. Prendergast, and J. B. Neaton, "Strain-Induced Band Gap Modification in Coherent Core/Shell Nanostructures", Nano Lett. 10, 3156 (2010) Abstract
  23. M. Dell´Angela, G. Kladnik, A. Cossaro, A. Verdini, M. Kamenetska, I. Tamblyn, S. Y. Quek, J. B. Neaton, D. Cvetko, A. Morgante and L. Venkataraman, "Relating Energy Level Alignment and Amine-Linked Single Molecule Junction Conductance", Nano Lett. 10, 2470 (2010) Abstract
  24. M. Kamenetska, S. Y. Quek, A. C. Whalley, M. L. Steigerwald, H. J. Choi, S. G. Louie, C. Nuckolls, M. S. Hybertsen, J. B. Neaton, and L. Venkataraman, "Conductance and Geometry of Pyridine-Linked Single-Molecule Junctions", J. Am. Chem. Soc. 132, 6817 (2010) Abstract
  25. Y. Kanai, J. B. Neaton, and J. C. Grossman, "Theory and Simulation of Nanostructured Materials for Photovoltaic Applications", Comp. Sci. Eng. 12, 18 (2010) Abstract
  26. C. Hin, B. Wirth, and J. B. Neaton, "Formation of Y2O3 Nanoclusters in Nanostructured Ferritic Alloys During Isothermal and Anisothermal Heat Treatment: A Kinetic Monte Carlo Study", Phys. Rev. B 80, 134118 (2009) Abstract
  27. S. Y. Quek, H. J. Choi, S. G. Louie, and J. B. Neaton, "Length Dependence of Conductance in Aromatic Single-Molecule Junctions", Nano Lett. 9, 3949 (2009) Abstract
  28. K. Phoa, J. B. Neaton, and V. Subramanian, "First-Principles Studies of the Dynamics of [2]rotaxane Molecular Switches", Nano Lett. 9, 3225 (2009) Abstract
  29. Z. Wu, J. B. Neaton, and J. C. Grossman, "Charge Separation via Strain in Silicon Nanowires", Nano Lett. 9, 2418 (2009) Abstract
  30. B. Chandra, J. Bhattacharjee, Y. W. Son, M. Purewal, Y. Wu, M. Huang, T. Heinz, P. Kim, J. B. Neaton, and J. Hone, "Molecular-Scale Quantum Dots from Carbon Nanotube Heterojunctions", Nano Lett. 9, 1544 (2009) Abstract
  31. S. Y. Quek, M. Kamenetska, M. L. Steigerwald, H. J. Choi, S. G. Louie, M. S. Hybertsen, J. B. Neaton, and L. Venkataraman, "Mechanically-Controlled Binary Conductance Switching of a Single-Molecule Junction", Nature Nanotechnology 4, 230 (2009) Abstract
  32. R. Jasti, J. Bhattacharjee, J. B. Neaton, and C. R. Bertozzi, "Synthesis, Characterization, and Theory of [9]-, [12]-, and [18] Cycloparaphenylene: Carbon Nanohoop Structures", J. Am. Chem. Soc. 130, 17646 (2008) Abstract
  33. J. B. Neaton, D. Prendergast, S. Whitelam, and S. G. Louie, "Understanding Nanoscale Systems at the Molecular Foundry", SciDAC Review 10, 22 (2008) Abstract
  34. K. H. Khoo, J. B. Neaton, Y. W. Son, M. L. Cohen, and S. G. Louie, "Negative Differential Resistance in Carbon Atomic Wire-Carbon Nanotube Junctions", Nano Lett. 8, 2900 (2008) Abstract
  35. J. Sau, J. B. Neaton, H. J. Choi, S. G. Louie, and M. L. Cohen, "Electronic Energy Levels of Weakly Coupled Nanostructures: C60-Metal Interfaces", Phys. Rev. Lett, 101, 026804 (2008) Abstract
  36. Z. Wu, J. B. Neaton, and J. C. Grossman, "Quantum Confinement and Electronic Properties of Tapered Silicon Nanowires", Phys. Rev. Lett. 100, 246804 (2008) Abstract
  37. K. T. Chan, J. B. Neaton, and M. L. Cohen, "First-Principles Study of Metal Adatom Adsorption on Graphene", Phys. Rev. B 77, 235430 (2008) Abstract
  38. A. T. Zayak, X. Huang, J. B. Neaton, and K. M Rabe, "Manipulating the Magnetic Properties of SrRuO3 and CaRuO3 by Epitaxial Strain", Phys Rev B 77, 214410 (2008) Abstract
  39. K. H. Khoo, J. B. Neaton, H. J. Choi, and S. G. Louie, "Contact Dependence of the Conductance of H Molecular Junctions from First Principles", Phys. Rev. B 77, 115326 (2008) Abstract
  40. Y. Qi, I. Ratera, J. Y. Park, P. D. Ashby, S. Y. Quek, J. B. Neaton, and M. Salmeron, "Mechanical and Charge Transport Properties of Alkanethiol Self-Assembled Monolayers on Au(111) Surfaces: The Role of Molecular Tilt", Langmuir 24, 2219 (2008) Abstract
  41. L. Kong, J. R. Chelikowsky, J. B. Neaton, and S. G. Louie, "Real-Space Ab Initio Calculations of Spin-Dependent Transport Properties of Magnetic Molecular Junctions", Phys. Rev. B 76, 235422 (2007) Abstract
  42. S. Y. Quek, L. Venkataraman, H. J. Choi, S. G. Louie, M. S. Hybertsen, and J. B. Neaton, "Amine-Au Linked Single-Molecule Junctions: Experiment and Theory",Nano Lett. 7, 3477 (2007) Abstract
  43. S. Y. Quek, J. B. Neaton, M. S. Hybertsen, E. Kaxiras, and S. G. Louie, "Negative Differential Resistance in Transport Through Organic Molecules on Silicon", Phys. Rev. Lett. 98, 066807 (2007) Abstract
  44. J. B. Neaton, M. S. Hybertsen, and S. G. Louie, "Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces", Phys. Rev. Lett. 97, 216405 (2006) Abstract
  45. A. T. Zayak, X. Huang, J. B. Neaton, and K. M. Rabe, "Structural, Electronic, and Magnetic Properties of SrRuO3 Under Epitaxial Strain", Phys. Rev. B 74, 094104 (2006) Abstract
  46. W. Tian, J. C. Jiang, X. Q. Pan, J. H. Haeni, Y. L. Li, L. Q. Chen, D. G. Schlom, J. B. Neaton, K. M. Rabe, and Q. X. Jia, "Structural Evidence for Enhanced Polarization in a Commensurate Short-Period BaTiO3/SrTiO3 Superlattice", Appl. Phys. Lett 89, 092905 (2006) Abstract
  47. S. Y. Quek, J. B. Neaton, M. S. Hybertsen, E. Kaxiras, and S. G. Louie, "First-Principles Studies of the Electronic Structure of Cyclopentene on Si(001): Density Functional Theory and GW Calculations", Phys. Stat. Sol. (b) 243, 2048 (2006) Abstract
  48. A. Posadas, J.-B. Yau, J. Han, C. Ahn, S. Gariglio, K. Johnston, J. B. Neaton, and K. M. Rabe, "Epitaxial Growth of YMnO3 on GaN", Appl. Phys. Lett. 87, 171915 (2005) Abstract
  49. F. J. Ribeiro, J. B. Neaton, S. G. Louie, and M. L. Cohen, "Mechanism for Bias-Assisted Indium Mass Transport on Carbon Nanotube Surfaces", Phys. Rev. B 72, 075302 (2005) Abstract
  50. J. B. Neaton, K. H. Khoo, C. Spataru, and S. G. Louie, "Electronic Transport and Optical Properties of Carbon Nanostructures from First Principles", Comp. Phys. Comm. 169, 1 (2005) Abstract
  51. K. Johnston, X. Huang, J. B. Neaton, and K. M. Rabe, "First-Principles Study of Symmetry Lowering and Polarization in BaTiO3/SrTiO3 Superlattices", Phys. Rev. B. 71, 100103 (R) (2005) Abstract
  52. A. Antons, J. B. Neaton, K. M. Rabe, and D. Vanderbilt, "Tunability of SrTiO3 Under Strain and External Electric Fields from First Principles", Phys. Rev. B 71, 024102 (2005) Abstract
  53. J. B. Neaton, U. V. Waghmare, C. Ederer, N. A. Spaldin, and K. M. Rabe, "First-Principles Study of Ferroelectricity in Multiferroic BiFeO3", Phys. Rev. B 71, 014113 (2005) Abstract
  54. S. Ghosh, J. B. Neaton, A. Antons, M. H. Cohen, and P. L. Leath, "First-Principles Description of Phonons in Ni50Pt50 Disordered Alloys: The Role of Relaxation", Phys. Rev. B 70, 024206 (2004) Abstract
  55. O. Dieguez, S. Tinte, A. Antons, C. Bungaro, J. B. Neaton, K. M. Rabe, and D. Vanderbilt, "Ab Initio Study of the Phase Diagram of Epitaxial BaTiO3", Phys. Rev. B 69, 212101 (2004) Abstract
  56. K. Nagao, J. B. Neaton, and N. W. Ashcroft, "Adhesion at a Cu/SiO2 Interface from First Principles", Phys. Rev. B 68, 125403 (2003) Abstract
  57. M. H. Cohen, J. B. Neaton, L. He, and D. Vanderbilt, "Extrinsic Models of the Large Dielectric Response of CaCu3Ti4O12.", J. Appl. Phys. 94, 3299 (2003) Abstract
  58. J. Wang, J. B. Neaton, H. Zheng, V. Nagarajan, B. Liu, S. B. Ogale, D. Viehland, V. Venugopalan, D. G. Schlom, M. Wuttig, R. Ramesh, U. V. Waghmare, N. A. Spaldin, and K. M. Rabe, "Epitaxial BiFeO3 Multiferroic Thin Film Heterostructures", Science 299, 1719 (2003) Abstract
  59. J. B. Neaton and K. M. Rabe, "Theory of Polarization Enhancement in Epitaxial BaTiO3/SrTiO3 Superlattices", Appl. Phys. Lett 82, 1586 (2003) Abstract
  60. L. He, J. B. Neaton, M. H. Cohen, and D. Vanderbilt, "Lattice Dielectric Response of CdCu3Ti4O12 and of CaCu3Ti4O12 at Infrared Frequencies", Phys. Rev. B 67, 012103 (2003) Abstract
  61. A. Bergara, J. B. Neaton, and N. W. Ashcroft, "Ferromagnetic Instabilities in Atomically-Thin Lithium and Sodium Nanowires", Int. J. Quantum Chem. 91, 239 (2003) Abstract
  62. M. H. Cohen, J. Iniguez, and J. B. Neaton, "Pressure Amorphization Through Displacive Disorder", Eur. Phys. J. E 9, 239 (2002) Abstract
  63. J. B. Neaton, C.-L. Hsueh, and K. M. Rabe, "Enhanced Polarization in Strained BaTiO3 from First Principles", Mat. Res. Soc. Symp. Proc. 718, 311 (2002) Abstract
  64. J. Iniguez, J. B. Neaton, and D. Vanderbilt, "Effective-Hamiltonian Modeling of External Pressures in Ferroelectric Perovskites", in Fundamental Physics of Ferroelectrics 2002, R. E. Cohen, ed. (AIP, Melville, New York, 2002), p. 56.
  65. M. H. Cohen, J. Iniguez, and J. B. Neaton, "Flat Branches and Pressure Amorphization", J. Non-Cryst. Sol. 307-310, 602 (2002) Abstract
  66. J. B. Neaton and N. W. Ashcroft, "Low-energy Linear Structures of Dense Oxygen: Implications for the e-Phase ", Phys. Rev. Lett. 88, 205503 (2002) Abstract
  67. L. He, J. B. Neaton, M. H. Cohen, D. Vanderbilt, and C. C. Homes, "First-Principles Study of the Structure and Lattice Dielectric Response of CaCu3Ti4O12", Phys. Rev. B. 65, 214112 (2002) Abstract
  68. D. A. Muller and J. B. Neaton, "Evolution of Interfacial Electronic Structure During Thermal Oxidation" in Fundamental Aspects of Silicon Oxidation (Y. J. Chabal, Ed.), (Springer, 2001).
  69. J. B. Neaton and N. W. Ashcroft, "On the Constitution of Sodium at Higher Densities", Phys. Rev. Lett. 86, 2830 (2001) Abstract
  70. A. Bergara, J. B. Neaton, and N. W. Ashcroft, "Pairing, p-Bonding, and Nonlocality in a Dense Lithium Monolayer", Phys. Rev. B. 62, 8494 (2000) Abstract
  71. J. B. Neaton, D. A. Muller, and N. W. Ashcroft, "Electronic Properties of the Si/SiO2 Interface from First Principles", Phys. Rev. Lett. 85, 1298 (2000) Abstract
  72. J. B. Neaton and N. W. Ashcroft, "Pairing in Dense Lithium", Nature (London) 400, 141 (1999) Abstract

Previous Positions

2003-2005 Postdoctoral Fellow, The Molecular Foundry, LBNL
Visiting Scholar, Department of Physics, UC – Berkeley
2000-2003 Postdoctoral Fellow, Department of Physics, Rutgers University