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
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
Alumni
Publications
- 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)
- K. Phoa, J. B. Neaton, and V. Subramanian, "First-Principles Studies of the Dynamics of [2]rotaxane Molecular Switches", Nano Lett., in press (2009)
- Z. Wu, J. B. Neaton, and J. C. Grossman, "Charge Separation via Strain in Silicon Nanowires", Nano Lett. 9, 2418 (2009) Abstract
- 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
- 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
- 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
- J. B. Neaton, D. Prendergast, S. Whitelam, and S. G. Louie, "Understanding Nanoscale Systems at the Molecular Foundry", SciDAC Review 10, 22 (2008) Abstract
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- K. Nagao, J. B. Neaton, and N. W. Ashcroft, "Adhesion at a Cu/SiO2 interface from first principles," Phys. Rev. B 68, 125403 (2003).
- 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).
- 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).
- J. B. Neaton and K. M. Rabe, "Theory of polarization enhancement in epitaxial BaTiO3/SrTiO3 superlattices", Appl. Phys. Lett 82, 1586 (2003).
- 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).
- 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).
- M. H. Cohen, J. Iniguez, and J. B. Neaton, "Pressure amorphization through displacive disorder", Eur. Phys. J. E 9, 239 (2002).
- 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).
- 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.
- M. H. Cohen, J. Iniguez, and J. B. Neaton, "Flat branches and pressure amorphization", J. Non-Cryst. Sol. 307-310, 602 (2002).
- 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).
- 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).
- 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).
- J. B. Neaton and N. W. Ashcroft, "On the constitution of sodium at higher densities", Phys. Rev. Lett. 86, 2830 (2001).
- 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).
- 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).
- 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

