Condensed Matter and Materials Physics
Core Research Areas: Experimental Condensed Matter Physics, Theoretical Condensed Matter Physics, Physical Behavior of Materials, and Mechanical Behavior of Materials and Radiation Effects
This program area focuses on fundamental understanding and control of materials and on discovery of new phenomena through activities in experimental and theoretical condensed matter and materials physics. This is accomplished through studies of structural, mechanical, electrical, magnetic and optical properties of materials. Research that characterizes the response of materials to temperature, stress, electric and magnetic fields, radiation, chemical and electrochemical environment, proximity to surfaces or interfaces, and to the existence and motion of intrinsic and extrinsic defects is conducted.
The program area includes the development of predictive models for discovery of new materials with targeted properties, new materials properties and interpretation of experiment. It emphasizes co-operative and correlation effects which can lead to formation of new quasi-particles, new phases of matter and unexpected phenomena.
- Characterization of Functional Nanomachines
- Electronic Materials
- Mechanical Behavior of Advanced Materials
- Nanostructured Materials for Thermoelectric Energy Conversion
- Novel sp2-Bonded Materials and Related Nanostructures
- Quantum Materials
- Sub-wavelength Metamaterial Physics and Applications
- Theory of Materials
- Scalable Computational Tools for Discovery and Design
- The Materials Project
- Non-equilibrium Magnetic Materials
Program Leader: Michael Crommie
Co-PI's: Alex Zettl, Carlos Bustamante, Marvin Cohen, Gerard Marriott, Steven Louie
This project establishes a multidisciplinary team at Berkeley Lab to develop, characterize, and better understand the fundamental behavior of mechanical structures at the nanoscale. Two paths will be followed toward this goal: (1) naturally occurring bio-motors will be harnessed to take advantage of molecular mechanisms, and (2) new synthetic molecular machines will be designed in a molecule-by-molecule fashion. The first direction involves exploring chemically engineered molecular structures, purposefully designed with specific mechanical functions in mind. The second involves exploitation of the unique mechanical properties of graphene and nanotube-based nanostructures to create novel, nanomechanical devices. A common theme is exploration of the fundamental mechanical response of nanostructures to external forces (such as pressure or electromagnetic stimulus) and internal changes (such as phase transitions and chemical reactions), and to clarify the basic mechanisms by which they convert energy from one form to another. These efforts will help form the scientific foundation underlying new molecular-mechanical nanotechnology with applications in areas of importance to DOE including chemical and photo-sensing, computation, power generation, and active surface control.
I.V. Pechenezhaskiy, X. Hong, G.D. Nguyen, J.E. Dajl, R.M.K. Carlson, F. Weng, and M.F. Crommie. Infrared spectroscopy of molecular submonolayers on surfaces by infrared scanning tunneling microscopy: tetramantane on Au(111). Phys. Rev. Lett. 111, 126101 (2013).
S. Coh, W. Gannett, A. Zettl, M.L. Cohen, and S.G. Louie. Surface atom motion to move iron nanocrystals through constrictions in carbon nanotubes under the action of an electric current. Phys. Rev. Lett. 110, 198901 (2013).
Program Leader: Ali Javey
Co-PI's: Joel Ager, Daryl Chrzan, Oscar Dubon, Wladyslaw Walukiewicz, Kin Man Yu
The goal of the Electronic Materials Program is to advance and expand the fundamental understanding of semiconductor materials science. The research focuses on the relationships between synthesis and processing conditions and the structure, properties, and stability of semiconductor materials systems. Progress in these areas is essential for the performance and reliability of a number of technologies that lie at the heart of the DOE mission, including solar power conversion devices, solid state sources of visible light, visual displays, and a large variety of sensors and power control systems for energy generation, conservation, distribution and use.
H. Fang, C Battaglia, C. Carraro, S. Nemsak, B. Ozdol, J. S. Kang, H. A. Bechtel, S. B. Desai, F. Kronast, A. A. Unal, G. Conti, C. Conlon, G. K. Palsson, M. C. Martin, A. M. Minor, C. S. Fadley, E. Yablonovitch, R. Maboudian, and A. Javey. Strong interlayer coupling in van der Waals heterostructures built from single-layer chalcogenides. Proceedings of the National Academy of Sciences in press (2014).
H. Fang, H. A. Bechtel, E. Plis, M. C. Martin, S. Krishna, E. Yablonovitch, and A. Javey. Quantum of Optical Absorption in Two-Dimensional Semiconductors. Proceedings of the National Academy of Sciences 110 (29), 11688-11691 (2013).
R. Kapadia, Z. Yu, H.-H. H. Wang, M. Zheng, C. Battaglia, M. Hettick, D. Kiriya, K. Takei, P. Lobaccaro, J. W. Beeman, J. W. Ager, R. Maboudian, D. C. Chrzan, and A. Javey. A direct thin-film path towards low-cost large-area III-V photovoltaics. Scientific Reports 3, 2275 (2013).
Program Leader: Robert Ritchie
Co-PI's: Mark Asta, Tony Tomsia
This program is focused on the development of an understanding of the mechanical behavior of next generation structural materials, in particular those with mechanical properties that are influenced by factors operating at a wide range of length-scales. Our goal is to design, synthesize, and characterize (structurally and mechanically) a new series of hybrid structural materials, whose unique properties derive from hierarchical architectures controlled over length-scales from nano to macro dimensions. The inspiration for these structures is biological; our goal is to defeat the law of mixtures (as in nature) by devising complex hierarchical structures comprising weak constituents into strong and tough (non-biological) hybrid (polymer-ceramic & metal-ceramic) materials, which display far superior properties to their individual constituents. The research approach combines mechanistic understanding of structural behavior at multiple length-scales, the ability to synthesize such materials using novel techniques, the control of structural features (particularly interfaces) at the nanoscale, the ability to mechanically characterize such structures at atomic, molecular, nano, micro to macroscopic dimensions, and the evaluation of the suitability of these (non-biological) structures/systems for technological application.
Our current objective is the design, fabrication and theoretical modeling of new hybrid structural (non-biological) composites, and their mechanical property evaluation, with a sharp focus on developing high specific strength and toughness with lightweight materials. We are making an integrated and iterative effort toward comprehending, modeling and processing of several ceramic/metal, polymer/metal and ceramic/polymer hybrid systems, with the following principal thrusts:
- Design and fabrication of hybrid materials based on the notion of hierarchical structure, combined with innovative processing (initially using the concepts of "ice templating"), to make (in practical dimensions) such new hybrid structural materials;
- Structural characterization and quantitative mechanical evaluation of damage-tolerant properties at all length-scales from near-nanoscale to macroscopic dimensions; and
- Phenomenological and theoretical modeling of the microstructural evolution and the salient strength/toughening mechanisms at differing length-scales.
M. Genet, G. Couégnat, A. P. Tomsia and R. O. Ritchie. Scaling Strength Distributions in Quasi-Brittle Materials from Micro- to Macro-Scales: A Computational Approach to Modeling Nature-Inspired Structural Ceramics. Journal of Mechanics and Physics of Solids 68, 93-106 (2014).
B. Delattre, H. Bai, R. O. Ritchie, J. De Coninck, and A. P. Tomsia. Unidirectional Freezing of Ceramics Suspensions: In Situ X-Ray Investigation of the Effects of Additives. ACS Applied Materials and Interfaces 6(1), 159-166 (2014).
B. Gludovatz, M. D. Demetriou, M. Floyd, A. Hohenwarter, W. L. Johnson and R. O. Ritchie. Enhanced Fatigue Endurance of Metallic Glasses through a “Staircase-like” Fracture Mechanism. PNAS 110 (46), 18419-18424 (2013).
V. Naglieri, H. A. Bale, B. Gludovatz, A. P. Tomsia, and R. O. Ritchie. On the Development of Ice-Templated Silicon Carbide Scaffolds for Nature-Inspired Structural Materials. Acta Materialia 61(18), 6748-6957 (2013).
M. R. Begley, N. R. Philips, B. G. Compton, D. V. Wilbrink, R. O. Ritchie, and M. Utz. Mechanical Models to Guide the Development of Synthetic 'Brick and Mortar' Composites. Journal of Mechanics and Physics of Solids 60(8), 1545-1560 (2012).
M. D. Demetriou, M. E. Launey, G. Garret, J. P. Schramm, D. C. Hofmann, W. L. Johnson, and R. O. Ritchie. A Damage Tolerant Glass. Nature Materials 10(2), 123-128 (2011).
Program Leader: Jeffrey Urban
Co-PI's: Joel Moore, R. Ramesh, Peidong Yang, Chris Dames
Thermoelectric energy conversion or refrigeration is attractive due to the very high reliability, long cycle life, and lack of moving parts. In spite of these advantages, many thermoelectrics are daunted by low efficiency, high cost, and lack of scalability. In response, this program is scoped to investigate how nanostructuring can improve thermoelectric performance for materials that have the potential to be scalable, low cost, and efficient. The efficiency of such devices is quantified by a dimensionless figure of merit, ZT = S2σT/κ, where S is the thermopower or Seebeck coefficient, and σ and κ are the electrical and thermal conductivities of the material. Increasing ZT has historically been extremely difficult due to the coupling between these thermoelectric parameters. Our approach to this problem is to identify paradigms at which these parameters can become decoupled by unique transport phenomenon at the nanoscale and improve the performance.
Ravichandra, J., Yadav, A.K., Cheaito, R., Rossen, P.B., Soukiassian, A., Suresha, S.J., Duda, J.C., Foley, B.M., Lee, C.-H, Zhu, Y., Lichtenberger, A.W., Moore, J.E., Muller, D.A., Schlom, D.G., Hopkins, P.E., Majumdar, A., Ramesh, R., and Zurbuchen, M.A. Crossover from incoherent to coherent phonon scattering in epitaxial oxide superlattices. Nature Materials 13, 168-172 (2014).
Coates, N.E., Yee, S.K., McCulloch, B., See, K.C., Majumdar, A., Segalman, R.A., and Urban, J.J. Effect of Interfacial Properties on Polymer-Nanocrystal Thermoelectric Transport. Adv. Mater. 25, 1629 (2013).
Yee, S.K., Coates, N.E., Majumdar, A., Urban, J.J., and Segalman, R.A. Thermoelectric power factor optimization in PEDOT:PSS tellurium nanowire hybrid composites. Phys. Chem. Chem. Phys. 15, 4024 (2013).
Program Leader: Alex Zettl
Co-PI's: Carolyn Bertozzi, Marvin Cohen, Michael Crommie, Alessandra Lanzara, Steven Louie
Sp2-bonded structures include carbon nanotubes, graphene, nanowires, onions, fullerenes, nanocrystals, hybrid structures, non-carbon nanomaterials (including BN), and nanococoons. We are interested in the design, synthesis, characterization, and application of sp2-bonded materials whose dimensions range from 1-100 nm. This program has three major thrusts:
- Fundamentals: focus on theoretical predictions of new stable structures; theoretical and experimental examinations of intrinsic electronic, magnetic, and mechanical responses; transport measurements (electrical resistivity, thermal conductivity, isotope effects, Raman, photoemission spectroscopy, TEM, STM); and mechanical properties and tensile strength.
- Functionalized nanosystems: focus on two or more distinct nanostructures that are brought together and allowed to interact. Here we focus on methodologies to integrate nanosystems comprised of nanotubes and other nanoparticles interfaced with complementary nanostructures.
- Directed growth of nanostructures: exploration of novel synthesis methods for non-equilibrium growth of sp2 -based and other nanoscale materials.
This program also seeks to develop specialized instrumentation for synthesis, characterization, and applications.
H.-H. Chen, G. Autès, N. Alem, F. Gargiulo, A. Gautam, M. Linck, C. Kisielowski, O. V. Yazyev, S. G. Louie and A. Zettl. Controlled growth of a line defect in graphene and implications for gate-tunable valley filtering. Phys. Rev. B. 89(121407) 1-5, (2014).
M. Rousseas, A.P. Goldstein, W. Mickelson, M.A. Worsley, L. Woo and A. Zettle. Synthesis of highly crystalline sp2-bonded boron nitride aerogels. ACS Nano 7(10), 8540-8546, (2013).
Y. Wang, D. Wong, A.V. Shytov, V.W. Brar, Q. Wu, HZ. Tsai, W. Regan, A Zettl, R.K. Kawakami, S.G. Louie, L.S. Levitov, and M.F. Crommie. Observing subatomic collapse in artificial nuclei on graphene. 340 (6133), 734-737 (2013).
J.M. Yuk, J. Park, P. Ercius, K. Kim, D.J. Hellebusch, M.F. Crommie J.Y. Lee, A. Zettl, and A.P. Alivisatos. High-resolution EM of colloidal nanocrystal growth using graphene liquid cells. Science 336 (6077), 61-64 (2012).
Program Leader: Joe Orenstein
Co-PI's: Robert Birgeneau, Edith Bourret-Courchesne, Alessandra Lanzara, Dung-Hai Lee, Joel Moore, Ashvin Vishwanath
The Quantum Materials program focuses on condensed matter systems in which quantum mechanics plays an especially important role in determining the nature of ordered phases and the transitions that take place between them. In these systems, competing spin, orbital, and lattice interactions yield a multiplicity of nearly degenerate ground states and complex phase diagrams that can be challenging to characterize. The challenges and opportunities presented by this class of materials motivates the overarching goal of the program, to understand, manipulate, and control competing forms of order that arise through interactions shaped by quantum physics. To work towards this goal, the Quantum Materials group combines theoretical and experimental efforts that comprise, (i) extensive thin film and bulk crystal fabrication capabilities, (ii) advanced characterization tools including ARPES, ultrafast optical pump/probe, neutron and X-ray scattering, and transport and thermodynamic measurements, (iii) a theory group whose members are leaders in predictive and phenomenological methods. Current research is focused on transition metal oxides, including cuprate and iron-pnictide superconductors, and iridates that exhibit novel forms of magnetic and topological order.
K.A. Modic, T.E. Smidt, I.Kimchi, N.P. Breznay, A. Biffin, S. Choi, R.D. Johnson, R. Coldea, P. Watkins-Curry, G.T. McCandless, J.Y. Chan, F. Gandara, Z. Islam, A.Vishwanath, A. Shekhter, R.D. McDonald, and J.G. Analytis. Realization of a three-dimensional spin-anisotropic harmonic honeycomb iridate. Nature Communications (2014).
C. Jozwiak, C-H. Park, K. Gotlieb, C. Hwang, D-H. Lee, S.G. Louie, J.D. Denlinger, C.R. Rotundu, R.J. Birgeneau, Z. Hussain, and A. Lanzara. Photoelectron Spin-flipping and Texture Manipulation in a Topological Insulator. Nature Physics 9, 293 (2013).
Program Leader: Xiang Zhang
Co-PI's: Ron Shen, Eli Yablonovitch
The spectacular on-going development of metamaterials provides an exciting gateway to realize unique and unprecedented optical properties and functionalities that do not exist in natural materials. These artificially-engineered composites consist of 'meta-atoms' or 'meta-molecules' that can be tailored in shape and size: the lattice constant and inter-atomic interaction can be precisely tuned at a deep sub-wavelength scale. In the past decade, impressive progress has been made in the field, covering a wide variety of exotic optical properties. One of the most exciting properties of metamaterials is their ability to image objects beyond the diffraction limit. The quest for the perfect lens initiated and inspired research in the field of metamaterials and has driven the field for many years. The ability to have a perfect image of an object in the far field is a major goal in many areas of physics and technology research. We have already demonstrated considerable steps toward this goal and believe that this project will bring solutions to real time far field sub-diffraction imaging and will have revolutionary applications in fields ranging from optical communication to energy harvesting.
Haim Suchowski, Kevin O’Brien, Zi Jing Wong, Alessandro Salandrino, Xiaobo Yin, Xiang Zhang. Phase Mismatch–Free Nonlinear Propagation in Optical Zero-Index Materials. Science 342, 1223-1226 (2013).
Xiaobo Yin, Ziliang Ye, Junsuk Rho, Yuan Wang, and Xiang Zhang. Photonic Spin Hall Effect at Metasurfaces. Science 339, 1405-1407 (2013).
Fang, H.; Bechtel, H.A.; Plis, E.; Martin, M.C.; Krishna, S.; Yablonovitch, E.; Javey, A. Quantum of Optical Absorption in Two-Dimensional Semiconductors. Proc. Nat. Acad. Sci. 110, 11688-11691 (2013).
C. M. Lalau-Keraly, S. Bhargava, O. D. Miller, and E. Yablonovitch. Adjoint Shape Optimization Applied To Electromagnetic Design. Optics Express 21, 21693-21701 (2013).
Program Leader: Steven Louie
Co-PI's: Marvin Cohen, Jeff Neaton, Lin-Wang Wang, Dung-Hai Lee
This is a broad-based program dedicated to understanding and computing material properties and behaviors covering two complementary efforts: 1) quantum theory of materials, and 2) strongly correlated electron systems. We explore novel materials and new concepts, and employ a variety of theoretical techniques ranging from first-principles electronic structure calculations to new conceptual and computational frameworks suitable for complex materials/nanostructures and strongly interacting electron systems. One focus is to investigate realistic systems employing microscopic, first-principles approaches; model systems are examined as well. Studies include bulk materials, nanostructures, superconductors, surfaces and interfaces, and reduced-dimensional systems. Another emphasis is to push the frontier of theory beyond the Landau paradigm toward a framework capable of describing and predicting the behavior of strongly correlated systems. Through interaction with experiment, new phases, new phase transitions, and new organization principles may be discovered. Equally important is the development of computational methods suitable for increasingly complex materials and strongly correlated materials.
G. Zhang, A. Canning, N. Gronbech-Jensen, S. Derenzo, and L.-W. Wang. Shallow impurity level calculations in semiconductors using Ab Initio methods. Phys. Rev. Lett. 110, 166404 (2013).
C. Jozwiak, C-H. Park, K. Gotlieb, C. Hwang, D-H. Lee, S.G. Louie, J.D. Denlinger, C.R. Rotundu, R.J. Birgeneau, Z. Hussain, and A. Lanzara, Photoelectron Spin-flipping and Texture Manipulation in a Topological Insulator. Nature Phys. 9, 293 (2013).
C.-H. Park and S.G. Louie. Spin Polarization of Photoelectrons from Topological Insulator. Phys. Rev. Lett. 109, 097601 (2012).
Program Leader: Steven Louie
Co-PI’s: Chao Yang, Jeff Neaton, Jack Deslippe, Andrew Cannng
The goal of this program is to develop and implement new methods and theories to predict excited electronic state phenomena in energy related materials. Advanced algorithms and many-body perturbation theory techniques are employed to the first-principles calculations and prediction of quasiparticle excitations and lifetimes, optical spectra, excited-state energy surfaces, transport properties, and other excited-state properties/processes. The methodological and algorithm advances are to be incorporated into the BerkeleyGW package, which is an open-source code for ab initio excited-state properties calculations available to the community.
J. Lischner, D. Vigil-Fowler, and S. G. Louie. Physical Origin of Satellites in Photoemission of Doped Graphene: An ab initio GW plus Cumulant Study. Physical Review Letters 110, 146801 (2013).
Program Leader: Kristin Persson
The Materials Project leverages the power of high-throughput computation and best practices from the information age to create an open, collaborative, and data-rich ecosystem for accelerated materials design. Started in October of 2011 as a joint collaboration between the Massachusetts Institute of Technology and Lawrence Berkeley National Laboratory, the Materials Project today has partners in more than ten institutions worldwide - contributing code, algorithms and data. As part of the Materials Genome Initiative, it represents a highly successful collaboration between materials scientists and computer scientists to deploy proven computational methodologies to predict, screen, and optimize materials at an unparalleled scale and rate.
The Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Supercomputing clusters at Berkeley Lab’s NERSC Scientific Computing Center and Computational Research Division provide the infrastructure that enables the computations, data, and algorithms to run at unparalleled speed. To date, the Materials Project disseminates over 49,000 inorganic compounds, each with multiple electronic and structural properties, which can now be freely accessed and searched over through the web interface. By computing properties of all known materials and beyond, the Materials Project aims to remove guesswork from materials design in a variety of applications. Experimental research can be targeted to the most promising compounds from computational data sets and researchers will be able to data-mine scientific trends in materials properties. In this way, by providing materials researchers with easy access to materials properties spanning vast chemical and structure spaces, the Materials Project aims to accelerate innovation in materials research.
Computational materials science is now powerful enough that it can predict many properties of materials before those materials are ever synthesized in the lab. The Materials Project has enabled predictions of several new materials with applications in clean energy (storage and production), which were made and tested in the lab and are now being patented.
S.Y. Kang, Y.Mo, S.P. Ong, and G. Ceder. Nanoscale stabilization of sodium oxides: implications for Na-O2 batteries. Nano Letters 14(2), 1016-1020 (2014).
A. Jain, S.P. Ong, G. Hautier, W. Chen, W.D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, and K.A. Persson. Commentary: The Materials Project: a materials genome approach to accelerating materials innovation. APL Materials 1, 011002 (2013).
K.A. Persson, B. Waldwick, P. Lazic, and G. Ceder. Prediction of solid-aqueous equilibria: scheme to combine first-principles calculations of solids with experimental aqueous states. Phys Rev B 85, 235438 (2012).
The Non-Equilibrium Magnetic Materials program focuses on understanding the fundamental science of non-equilibrium magnetic materials and phenomena with particular emphasis on those enabled by interfaces and Spin-Orbit-Coupling (SOC).
The program encompasses designing, fabricating, measuring, and modeling the static and dynamic magnetic properties of thin film materials exhibiting strong spin-orbit interactions and inversion symmetry breaking due to interfaces.
The research addresses three interrelated sub-projects in these materials:
- i) static and quasi-static novel thin film spin structures such as skyrmions and chiral magnetic textures,
- ii) strong spin accumulation and consequent control of magnetization created by interfaces between ferromagnet/non-magnet with strong spin-orbit coupling, and
- iii) highly non-equilibrium magnetic states that will be produced and studied through electron, optical and x-ray pump/probe techniques at time scales ranging from nsec to fsec.
Through strategic choice of materials and utilizing a collective expertise in film growth, magnetic, electrical, optical, and thermodynamic characterization, spectromicroscopy, and theoretical modeling, the NEMM team aims to control the strength of the critical underlying, sometimes competing, interactions (spin-orbit, exchange, single ion anisotropy, Dzyaloshinskii-Moriya, Coulomb, disorder) within and between dissimilar materials in proximity to each other, enabling development of models for resulting magnetic states and their dynamics. Theoretical modeling will provide a basis for understanding the structure (atomic, electronic, magnetic) and dynamics (electron and spin transport, magnetization response) of these states, and will guide the exploration of the multidimensional space of new material systems.