Jeffrey B. Neaton

Facility Director
Theory of Nanostructured Materials
Molecular Foundry

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

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

  • Dr. Pierre Darancet
  • Dr. Su Ying Quek
  • Dr. Shenyuan Yang
  • Dr. Alexey Zayak

Graduate Students

  • Peter Doak (UC-Berkeley)
  • Alex McCleod (NCN at Berkeley Site Lead)
  • Isaac Tamblyn (Dalhousie University)

Alumni

  • Dr. Joydeep Bhattacharjee
  • Douglas Mason (Harvard University Grad Student)

Publications
  1. S. Y. Quek, H. J. Choi, S. G. Louie, and J. B. Neaton, "Length Dependence of Conductance in Aromatic Single-Molecule Junctions", submitted to Nano Lett. (2009)
  2. K. Phoa, J. B. Neaton, and V. Subramanian, "First-Principles Studies of the Dynamics of [2]rotaxane Molecular Switches", Nano Lett., in press (2009)
  3. Z. Wu, J. B. Neaton, and J. C. Grossman, "Charge Separation via Strain in Silicon Nanowires", Nano Lett. 9, 2418 (2009) Abstract
  4. 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
  5. 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
  6. 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
  7. J. B. Neaton, D. Prendergast, S. Whitelam, and S. G. Louie, "Understanding Nanoscale Systems at the Molecular Foundry", SciDAC Review 10, 22 (2008) Abstract
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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).
  20. 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).
  21. 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).
  22. 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).
  23. 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).
  24. 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).
  25. 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).
  26. 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).
  27. 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).
  28. 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).
  29. 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).
  30. K. Nagao, J. B. Neaton, and N. W. Ashcroft, "Adhesion at a Cu/SiO2 interface from first principles," Phys. Rev. B 68, 125403 (2003).
  31. 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).
  32. 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).
  33. J. B. Neaton and K. M. Rabe, "Theory of polarization enhancement in epitaxial BaTiO3/SrTiO3 superlattices", Appl. Phys. Lett 82, 1586 (2003).
  34. 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).
  35. 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).
  36. M. H. Cohen, J. Iniguez, and J. B. Neaton, "Pressure amorphization through displacive disorder", Eur. Phys. J. E 9, 239 (2002).
  37. 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).
  38. 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.
  39. M. H. Cohen, J. Iniguez, and J. B. Neaton, "Flat branches and pressure amorphization", J. Non-Cryst. Sol. 307-310, 602 (2002).
  40. 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).
  41. 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).
  42. 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).
  43. J. B. Neaton and N. W. Ashcroft, "On the constitution of sodium at higher densities", Phys. Rev. Lett. 86, 2830 (2001).
  44. 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).
  45. 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).
  46. J. B. Neaton and N. W. Ashcroft, "Pairing in dense lithium", Nature (London) 400, 141 (1999).

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