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Jeff
Neaton
Acting Facility Director,Theory of Nanostructured
Materials Facility, jbneaton@lbl.gov,
510.486.4527 |
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.
Selected Current Projects
I have several ongoing projects,
including applications for understanding the metal-organic
interface; single-molecule transport and nanotube electronics;
energy conversion in nanomaterials, particularly in the context
of photovoltaic device operation; H2 storage and catalysis;
and the discovery and characterization of new nanoscale materials
and assemblies. I am also actively developing web-based graphical
user interfaces for Foundry software in collaboration with
COINS NSF center on the UC-Berkeley campus, and with funding
from the Network for Computational Nanotechnology. These areas
strongly overlap with other programs in the Molecular Foundry,
build novel expertise and capabilities, and connect with other
important initiatives within Berkeley Lab, such as Helios.
Examples of some specific projects
(in various stages of completion) are:
- First-principles studies of single-molecule
conductance
- Electronic properties of carbon nanotube
heterojunctions
- Excited-states of organic molecules on
metals and silicon
- Silicon nanowires for photovoltaic applications
- Electron transport in self-assembled alkanedithiol
junctions
- Metal-organic frameworks for hydrogen storage
- Fe-oxides for photovoltaic and fuel cell
applications
- Ligand effects on electronic structure
in nanoparticle assemblies
Current Group Members
Dr. Su Ying Quek, Postdoc
Dr. Joydeep Bhattacharjee, Postdoc
Joe Ringgenberg, Software Engineer and NCN Site Lead
Contact jbneaton@lbl.gov about possible future
openings.
Selected Publications
- 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., ASAP Article 10.1021/nl072058i (2007).
- 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)
- 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)
- 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)
- 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).
- 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, C. Ederer, U. V. Waghmare,
N. A. Spaldin, and K. M. Rabe, “First-principles study
of spontaneous polarization in multiferroic BiFeO3”,
Phys. Rev. B 71, 014113 (2005)
- 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).
- 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).
Education
2000 Ph.D., Physics, Cornell University
1995 B.S., Summa Cum Laude, Physics, University of Minnesota
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
Links to pertinent websites
http://nanotheory.lbl.gov/index.html
nanoHUB
Scientific
Cluster Support at LBNL
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